Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/ | Corannulene (C20H10)
|
Energy
(eV)
-767.14824
Description
S0
Multiplicity
1
Symmetry
-
Rotational Constants
(cm-1)
0.01697 b
0.01697 c
0.00880
Dipole Moments
(Debye)
0.00001 mu_y
0.00000 mu_z
-0.79027
Vibration Analisys
Harmonic:
link
Anharmonic:
None
# 1
Frequency
(cm-1)
144.36300
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
0.001
0.000
2
0.000
-0.001
-0.008
3
-0.001
0.001
0.013
4
0.001
0.001
-0.013
5
0.000
-0.001
0.008
6
0.000
-0.009
0.000
7
-0.024
-0.024
-0.083
8
-0.029
-0.026
-0.102
9
-0.010
-0.008
-0.032
10
-0.018
0.010
0.031
11
-0.021
0.024
0.083
12
-0.012
0.012
0.052
13
-0.008
0.017
0.032
14
0.009
0.017
-0.032
15
0.012
0.012
-0.052
16
0.021
0.024
-0.083
17
0.018
0.010
-0.031
18
0.010
-0.008
0.032
19
0.029
-0.026
0.102
20
0.024
-0.024
0.083
21
-0.039
-0.037
-0.128
22
-0.046
-0.043
-0.164
23
-0.025
0.017
0.044
24
-0.033
0.040
0.137
25
-0.015
0.023
0.057
26
0.015
0.023
-0.057
27
0.033
0.040
-0.137
28
0.025
0.016
-0.044
29
0.046
-0.043
0.164
30
0.039
-0.037
0.128
# 2
Frequency
(cm-1)
144.36800
IR Intesity
(km/mol)
0.00000
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00000
Diff mu_y
0.00000
Diff mu_z
0.00100
Eigenvectors
#
X
Y
Z
1
-0.002
0.000
-0.013
2
0.001
0.001
0.011
3
0.000
-0.001
-0.004
4
0.000
0.001
-0.004
5
0.001
-0.001
0.011
6
-0.018
0.000
-0.054
7
-0.025
0.001
-0.060
8
-0.012
0.011
0.001
9
-0.001
0.015
0.044
10
-0.002
0.037
0.098
11
0.002
0.028
0.060
12
0.009
0.004
-0.017
13
0.038
0.001
-0.097
14
0.038
-0.001
-0.097
15
0.009
-0.004
-0.017
16
0.002
-0.028
0.060
17
-0.002
-0.037
0.098
18
-0.001
-0.015
0.044
19
-0.012
-0.011
0.000
20
-0.025
-0.001
-0.061
21
-0.040
-0.001
-0.102
22
-0.016
0.015
0.007
23
-0.005
0.059
0.158
24
0.000
0.042
0.091
25
0.060
0.000
-0.153
26
0.060
0.000
-0.153
27
0.000
-0.042
0.091
28
-0.005
-0.059
0.158
29
-0.016
-0.015
0.007
30
-0.040
0.001
-0.102
# 3
Frequency
(cm-1)
149.39000
IR Intesity
(km/mol)
5.27200
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00000
Diff mu_y
0.00000
Diff mu_z
0.35300
Eigenvectors
#
X
Y
Z
1
0.005
0.000
0.087
2
0.001
0.004
0.087
3
-0.004
0.003
0.087
4
-0.004
-0.003
0.087
5
0.001
-0.004
0.087
6
-0.019
0.000
0.017
7
-0.028
-0.018
-0.043
8
-0.026
-0.022
-0.043
9
-0.006
-0.018
0.017
10
0.008
-0.032
-0.043
11
0.013
-0.031
-0.043
12
0.016
-0.011
0.017
13
0.034
-0.002
-0.043
14
0.034
0.002
-0.043
15
0.016
0.011
0.017
16
0.013
0.031
-0.043
17
0.008
0.032
-0.043
18
-0.006
0.018
0.017
19
-0.026
0.022
-0.043
20
-0.028
0.018
-0.043
21
-0.048
-0.040
-0.104
22
-0.053
-0.034
-0.104
23
0.023
-0.058
-0.104
24
0.016
-0.061
-0.104
25
0.063
0.004
-0.104
26
0.063
-0.004
-0.104
27
0.016
0.061
-0.104
28
0.023
0.058
-0.104
29
-0.053
0.034
-0.104
30
-0.048
0.040
-0.104
# 4
Frequency
(cm-1)
286.02000
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.003
0.000
0.021
2
0.001
-0.003
-0.017
3
-0.002
-0.001
0.007
4
-0.002
0.002
0.006
5
0.001
0.003
-0.017
6
0.033
0.000
0.093
7
0.029
-0.011
0.056
8
-0.007
-0.036
-0.083
9
-0.006
-0.026
-0.076
10
-0.016
-0.005
-0.007
11
-0.023
0.022
0.080
12
-0.011
0.003
0.030
13
0.017
0.002
-0.044
14
0.018
-0.001
-0.046
15
-0.010
-0.002
0.027
16
-0.022
-0.022
0.079
17
-0.016
0.004
-0.005
18
-0.005
0.026
-0.074
19
-0.008
0.036
-0.083
20
0.028
0.011
0.054
21
0.041
-0.014
0.089
22
-0.020
-0.058
-0.154
23
-0.025
0.004
0.012
24
-0.039
0.048
0.164
25
0.043
0.001
-0.108
26
0.044
0.000
-0.111
27
-0.038
-0.049
0.163
28
-0.025
-0.005
0.016
29
-0.021
0.059
-0.156
30
0.040
0.015
0.085
# 5
Frequency
(cm-1)
286.02200
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
0.003
0.000
2
0.003
0.001
0.012
3
0.002
-0.002
-0.020
4
-0.002
-0.002
0.020
5
-0.003
0.001
-0.013
6
0.000
0.005
0.001
7
-0.023
-0.008
-0.065
8
-0.013
0.002
-0.022
9
0.009
0.017
0.054
10
0.011
0.034
0.085
11
0.023
-0.001
-0.031
12
0.024
-0.019
-0.088
13
0.023
-0.026
-0.073
14
-0.023
-0.026
0.072
15
-0.024
-0.019
0.089
16
-0.024
-0.002
0.033
17
-0.011
0.034
-0.085
18
-0.010
0.017
-0.056
19
0.013
0.003
0.019
20
0.024
-0.008
0.066
21
-0.049
-0.022
-0.142
22
-0.031
-0.008
-0.067
23
0.011
0.064
0.168
24
0.030
0.004
-0.036
25
0.040
-0.037
-0.129
26
-0.039
-0.037
0.126
27
-0.031
0.003
0.041
28
-0.011
0.064
-0.167
29
0.030
-0.007
0.063
30
0.050
-0.022
0.145
# 6
Frequency
(cm-1)
318.40300
IR Intesity
(km/mol)
0.09200
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00000
Diff mu_y
-0.04700
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
-0.003
0.000
2
-0.002
-0.009
-0.109
3
0.003
-0.006
-0.068
4
-0.003
-0.006
0.067
5
0.002
-0.009
0.109
6
0.000
-0.013
0.000
7
0.021
-0.009
0.039
8
0.030
0.001
0.007
9
0.004
-0.001
-0.080
10
-0.015
0.030
0.032
11
-0.017
0.024
0.044
12
-0.006
-0.009
-0.050
13
-0.008
-0.022
-0.020
14
0.008
-0.022
0.020
15
0.006
-0.009
0.049
16
0.017
0.024
-0.044
17
0.015
0.030
-0.032
18
-0.004
-0.001
0.080
19
-0.030
0.002
-0.007
20
-0.022
-0.008
-0.040
21
0.047
-0.008
0.111
22
0.072
0.008
0.072
23
-0.040
0.076
0.142
24
-0.034
0.066
0.156
25
-0.019
-0.043
-0.023
26
0.018
-0.043
0.024
27
0.034
0.066
-0.156
28
0.040
0.076
-0.141
29
-0.073
0.009
-0.073
30
-0.047
-0.007
-0.112
# 7
Frequency
(cm-1)
318.40700
IR Intesity
(km/mol)
0.09200
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
-0.04700
Diff mu_y
0.00000
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
-0.010
0.000
-0.114
2
-0.004
-0.002
-0.036
3
-0.008
0.003
0.092
4
-0.008
-0.003
0.093
5
-0.004
0.002
-0.035
6
0.000
0.000
-0.084
7
0.018
0.027
0.021
8
0.009
0.025
0.044
9
-0.012
0.004
-0.026
10
-0.020
-0.009
-0.031
11
-0.014
-0.023
0.007
12
-0.005
-0.006
0.068
13
0.032
-0.002
-0.040
14
0.032
0.002
-0.040
15
-0.005
0.006
0.068
16
-0.014
0.023
0.006
17
-0.020
0.009
-0.031
18
-0.012
-0.004
-0.026
19
0.008
-0.025
0.044
20
0.018
-0.027
0.020
21
0.048
0.067
0.113
22
0.032
0.052
0.141
23
-0.036
-0.020
-0.070
24
-0.026
-0.054
-0.025
25
0.083
0.002
-0.157
26
0.083
-0.002
-0.157
27
-0.026
0.054
-0.026
28
-0.036
0.020
-0.072
29
0.031
-0.052
0.140
30
0.047
-0.067
0.112
# 8
Frequency
(cm-1)
419.50000
IR Intesity
(km/mol)
2.38000
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00000
Diff mu_y
-0.23700
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
0.046
0.000
2
0.007
0.067
0.039
3
-0.011
0.054
0.024
4
0.011
0.054
-0.024
5
-0.007
0.067
-0.039
6
0.000
-0.040
0.000
7
0.035
-0.062
-0.002
8
0.062
-0.031
0.005
9
0.030
0.053
0.018
10
-0.025
0.020
0.004
11
-0.035
0.001
0.002
12
-0.049
-0.005
0.011
13
-0.024
-0.082
0.004
14
0.024
-0.082
-0.004
15
0.049
-0.005
-0.011
16
0.035
0.001
-0.002
17
0.025
0.020
-0.004
18
-0.030
0.053
-0.018
19
-0.062
-0.031
-0.005
20
-0.035
-0.062
0.002
21
0.035
-0.085
-0.012
22
0.113
-0.056
-0.003
23
-0.068
0.025
-0.010
24
-0.023
0.007
-0.014
25
-0.050
-0.124
0.005
26
0.050
-0.124
-0.005
27
0.023
0.007
0.014
28
0.068
0.025
0.010
29
-0.113
-0.056
0.003
30
-0.035
-0.085
0.012
# 9
Frequency
(cm-1)
419.51800
IR Intesity
(km/mol)
2.38000
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.23700
Diff mu_y
0.00000
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.069
0.000
0.041
2
0.048
0.007
0.013
3
0.061
-0.011
-0.033
4
0.061
0.011
-0.033
5
0.048
-0.007
0.013
6
0.063
0.000
0.019
7
0.001
0.052
0.005
8
-0.030
0.045
0.000
9
-0.031
0.030
0.006
10
-0.081
-0.009
0.003
11
-0.062
-0.051
-0.005
12
0.027
-0.049
-0.016
13
0.021
-0.008
-0.003
14
0.020
0.008
-0.003
15
0.027
0.049
-0.016
16
-0.062
0.051
-0.005
17
-0.081
0.009
0.003
18
-0.031
-0.030
0.006
19
-0.030
-0.045
0.000
20
0.001
-0.052
0.005
21
-0.008
0.104
-0.007
22
-0.037
0.044
-0.013
23
-0.118
0.001
0.009
24
-0.101
-0.093
-0.001
25
0.031
0.020
0.013
26
0.031
-0.020
0.013
27
-0.101
0.093
-0.001
28
-0.118
-0.001
0.009
29
-0.037
-0.044
-0.013
30
-0.008
-0.104
-0.007
# 10
Frequency
(cm-1)
452.86900
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
-0.023
0.000
2
-0.022
-0.009
0.004
3
-0.016
0.020
-0.007
4
0.016
0.020
0.007
5
0.022
-0.009
-0.004
6
0.000
-0.077
0.000
7
-0.054
-0.061
0.026
8
-0.061
-0.060
0.038
9
-0.066
-0.002
0.012
10
-0.053
0.030
-0.005
11
-0.054
0.043
-0.035
12
-0.015
0.041
-0.020
13
-0.008
0.049
-0.018
14
0.009
0.049
0.019
15
0.015
0.040
0.020
16
0.054
0.042
0.035
17
0.053
0.029
0.005
18
0.066
-0.002
-0.012
19
0.060
-0.060
-0.038
20
0.054
-0.061
-0.026
21
-0.056
-0.016
0.034
22
-0.023
-0.070
0.055
23
-0.020
0.024
-0.001
24
-0.061
0.024
-0.055
25
-0.008
0.038
-0.033
26
0.009
0.038
0.034
27
0.061
0.024
0.054
28
0.020
0.023
0.000
29
0.023
-0.070
-0.055
30
0.055
-0.016
-0.034
# 11
Frequency
(cm-1)
452.87700
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
-0.026
0.000
0.007
2
-0.006
0.024
-0.006
3
0.019
0.013
0.002
4
0.019
-0.013
0.002
5
-0.006
-0.024
-0.006
6
-0.038
0.000
0.021
7
-0.054
0.017
0.028
8
-0.043
0.027
-0.007
9
-0.033
0.043
-0.017
10
0.003
0.079
-0.038
11
0.009
0.071
-0.016
12
0.053
0.052
0.006
13
0.086
0.002
0.034
14
0.086
-0.003
0.033
15
0.053
-0.053
0.006
16
0.009
-0.072
-0.017
17
0.002
-0.079
-0.038
18
-0.034
-0.043
-0.017
19
-0.044
-0.027
-0.007
20
-0.055
-0.017
0.028
21
-0.048
0.022
0.046
22
-0.024
0.015
-0.018
23
0.031
0.066
-0.057
24
-0.017
0.040
-0.018
25
0.060
-0.033
0.047
26
0.060
0.033
0.046
27
-0.018
-0.040
-0.018
28
0.030
-0.066
-0.057
29
-0.024
-0.014
-0.017
30
-0.049
-0.022
0.046
# 12
Frequency
(cm-1)
461.94300
IR Intesity
(km/mol)
3.43300
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00100
Diff mu_y
-0.28500
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
-0.007
0.000
2
-0.003
-0.017
-0.081
3
0.005
-0.010
-0.050
4
-0.005
-0.010
0.050
5
0.003
-0.017
0.081
6
0.000
-0.007
0.000
7
-0.031
-0.018
-0.077
8
0.020
0.023
0.057
9
0.011
0.027
0.036
10
0.002
0.008
0.009
11
0.005
-0.016
-0.041
12
-0.018
0.006
0.022
13
-0.040
0.007
0.082
14
0.040
0.007
-0.082
15
0.018
0.006
-0.022
16
-0.005
-0.016
0.042
17
-0.002
0.009
-0.010
18
-0.011
0.027
-0.036
19
-0.019
0.023
-0.056
20
0.030
-0.017
0.076
21
-0.060
-0.038
-0.166
22
0.041
0.028
0.095
23
-0.006
0.004
-0.008
24
0.018
-0.036
-0.106
25
-0.075
0.002
0.161
26
0.075
0.002
-0.161
27
-0.018
-0.037
0.108
28
0.006
0.005
0.007
29
-0.041
0.028
-0.094
30
0.060
-0.038
0.165
# 13
Frequency
(cm-1)
461.94600
IR Intesity
(km/mol)
3.43200
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.28500
Diff mu_y
0.00100
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.018
0.000
0.085
2
0.008
0.003
0.027
3
0.014
-0.005
-0.068
4
0.014
0.005
-0.069
5
0.008
-0.003
0.026
6
-0.031
0.000
-0.037
7
-0.019
-0.006
-0.034
8
0.021
0.017
0.062
9
0.004
-0.011
-0.012
10
0.007
-0.039
-0.084
11
-0.018
0.032
0.073
12
-0.018
0.018
0.030
13
0.005
0.003
-0.017
14
0.005
-0.003
-0.017
15
-0.018
-0.018
0.030
16
-0.018
-0.032
0.073
17
0.007
0.039
-0.083
18
0.004
0.011
-0.011
19
0.021
-0.018
0.062
20
-0.019
0.006
-0.035
21
-0.022
-0.020
-0.045
22
0.044
0.039
0.143
23
0.020
-0.074
-0.172
24
-0.021
0.062
0.135
25
0.018
-0.005
-0.061
26
0.018
0.005
-0.060
27
-0.021
-0.062
0.134
28
0.020
0.074
-0.172
29
0.044
-0.039
0.144
30
-0.022
0.020
-0.047
# 14
Frequency
(cm-1)
554.90000
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
0.013
0.000
2
-0.012
0.004
0.000
3
-0.008
-0.010
0.000
4
0.008
-0.010
0.000
5
0.012
0.004
0.000
6
0.000
0.003
0.000
7
-0.021
-0.012
-0.075
8
0.018
0.016
0.075
9
-0.003
0.001
0.000
10
0.005
-0.024
-0.075
11
-0.010
0.022
0.075
12
-0.002
-0.002
0.000
13
0.024
-0.002
-0.075
14
-0.024
-0.002
0.075
15
0.002
-0.002
0.000
16
0.010
0.022
-0.075
17
-0.005
-0.024
0.075
18
0.003
0.001
0.000
19
-0.018
0.016
-0.075
20
0.021
-0.012
0.075
21
-0.045
-0.021
-0.145
22
0.034
0.037
0.145
23
0.006
-0.050
-0.145
24
-0.024
0.044
0.145
25
0.049
-0.010
-0.145
26
-0.049
-0.010
0.145
27
0.024
0.044
-0.145
28
-0.006
-0.050
0.145
29
-0.034
0.037
-0.145
30
0.045
-0.021
0.145
# 15
Frequency
(cm-1)
562.87700
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
-0.059
0.000
0.027
2
0.005
0.049
-0.022
3
0.026
0.003
0.009
4
0.025
-0.004
0.008
5
0.004
-0.048
-0.022
6
-0.093
0.000
0.029
7
-0.032
-0.066
0.003
8
0.077
0.008
-0.004
9
0.038
0.068
-0.024
10
-0.029
0.031
0.000
11
-0.013
-0.051
0.005
12
0.009
-0.039
0.009
13
-0.002
-0.006
-0.003
14
-0.005
0.007
-0.003
15
0.007
0.037
0.009
16
-0.013
0.049
0.005
17
-0.027
-0.030
0.001
18
0.039
-0.066
-0.023
19
0.076
-0.008
-0.004
20
-0.032
0.065
0.002
21
-0.024
-0.184
-0.009
22
0.169
-0.031
-0.001
23
-0.119
0.057
0.017
24
-0.045
-0.082
0.012
25
0.019
0.020
-0.018
26
0.015
-0.015
-0.018
27
-0.042
0.077
0.012
28
-0.115
-0.055
0.017
29
0.166
0.031
-0.002
30
-0.024
0.183
-0.010
# 16
Frequency
(cm-1)
562.87800
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
-0.001
-0.019
0.000
2
-0.025
-0.028
0.016
3
-0.042
0.038
-0.026
4
0.042
0.038
0.026
5
0.025
-0.029
-0.016
6
-0.002
0.027
0.000
7
0.009
0.028
-0.004
8
-0.017
-0.006
-0.002
9
0.005
-0.058
0.017
10
0.050
-0.044
0.005
11
0.009
0.058
-0.001
12
-0.076
0.044
-0.027
13
-0.069
-0.038
-0.004
14
0.069
-0.038
0.004
15
0.077
0.046
0.028
16
-0.010
0.060
0.001
17
-0.051
-0.045
-0.005
18
-0.003
-0.060
-0.017
19
0.019
-0.006
0.002
20
-0.010
0.030
0.004
21
0.004
0.032
-0.016
22
-0.077
0.014
-0.018
23
0.122
-0.058
0.007
24
0.078
0.144
0.014
25
-0.129
-0.135
0.004
26
0.129
-0.136
-0.005
27
-0.080
0.147
-0.014
28
-0.126
-0.060
-0.007
29
0.082
0.015
0.018
30
-0.005
0.038
0.015
# 17
Frequency
(cm-1)
567.56500
IR Intesity
(km/mol)
15.87800
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00000
Diff mu_y
0.00000
Diff mu_z
0.61300
Eigenvectors
#
X
Y
Z
1
-0.017
0.000
0.016
2
-0.005
-0.016
0.016
3
0.014
-0.010
0.016
4
0.014
0.010
0.016
5
-0.005
0.016
0.016
6
-0.071
0.000
-0.071
7
-0.031
-0.016
0.016
8
-0.024
-0.025
0.016
9
-0.022
-0.067
-0.071
10
0.005
-0.034
0.016
11
0.016
-0.031
0.016
12
0.057
-0.042
-0.071
13
0.034
-0.006
0.016
14
0.034
0.006
0.016
15
0.057
0.042
-0.071
16
0.016
0.031
0.016
17
0.005
0.034
0.016
18
-0.022
0.067
-0.071
19
-0.024
0.025
0.016
20
-0.031
0.016
0.016
21
0.010
-0.005
0.136
22
-0.002
0.011
0.136
23
0.008
0.008
0.136
24
-0.011
0.001
0.136
25
-0.005
0.010
0.136
26
-0.005
-0.010
0.136
27
-0.011
-0.001
0.136
28
0.008
-0.008
0.136
29
-0.002
-0.011
0.136
30
0.010
0.005
0.136
# 18
Frequency
(cm-1)
609.37300
IR Intesity
(km/mol)
1.73900
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00000
Diff mu_y
0.00000
Diff mu_z
-0.20300
Eigenvectors
#
X
Y
Z
1
-0.034
0.000
-0.065
2
-0.010
-0.032
-0.065
3
0.027
-0.020
-0.065
4
0.027
0.020
-0.065
5
-0.010
0.032
-0.065
6
-0.018
0.000
0.050
7
-0.048
-0.029
0.013
8
-0.042
-0.036
0.013
9
-0.006
-0.017
0.050
10
0.013
-0.054
0.013
11
0.021
-0.051
0.013
12
0.015
-0.011
0.050
13
0.056
-0.005
0.013
14
0.056
0.005
0.013
15
0.015
0.011
0.050
16
0.021
0.051
0.013
17
0.013
0.054
0.013
18
-0.006
0.017
0.050
19
-0.042
0.036
0.013
20
-0.048
0.029
0.013
21
-0.075
-0.043
-0.064
22
-0.064
-0.058
-0.064
23
0.018
-0.085
-0.064
24
0.035
-0.079
-0.064
25
0.086
-0.009
-0.064
26
0.086
0.009
-0.064
27
0.035
0.079
-0.064
28
0.018
0.085
-0.064
29
-0.064
0.058
-0.064
30
-0.075
0.043
-0.064
# 19
Frequency
(cm-1)
626.15700
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.044
0.000
0.081
2
-0.007
-0.035
-0.066
3
-0.015
0.002
0.025
4
-0.015
-0.002
0.025
5
-0.007
0.035
-0.065
6
0.051
0.000
0.054
7
0.016
-0.041
-0.052
8
0.016
-0.040
0.062
9
-0.023
-0.036
-0.044
10
-0.034
0.019
0.021
11
-0.033
0.020
-0.050
12
-0.002
0.024
0.017
13
0.036
0.001
0.017
14
0.036
-0.001
0.018
15
-0.002
-0.024
0.017
16
-0.033
-0.020
-0.049
17
-0.034
-0.019
0.021
18
-0.023
0.036
-0.044
19
0.016
0.040
0.062
20
0.016
0.041
-0.052
21
-0.020
-0.043
-0.151
22
0.031
-0.025
0.120
23
-0.017
0.053
0.125
24
-0.044
0.011
-0.043
25
0.050
-0.024
-0.051
26
0.049
0.024
-0.051
27
-0.044
-0.011
-0.042
28
-0.017
-0.054
0.125
29
0.031
0.025
0.119
30
-0.020
0.043
-0.151
# 20
Frequency
(cm-1)
626.16400
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
0.007
0.000
2
0.014
0.023
0.047
3
0.033
-0.026
-0.077
4
-0.033
-0.027
0.077
5
-0.014
0.023
-0.048
6
0.000
-0.019
0.000
7
-0.035
-0.010
0.035
8
-0.036
-0.008
-0.002
9
-0.005
0.033
0.032
10
0.027
0.031
-0.059
11
0.028
0.031
0.038
12
0.043
-0.024
-0.052
13
0.000
-0.044
0.060
14
0.000
-0.044
-0.060
15
-0.043
-0.024
0.052
16
-0.028
0.031
-0.038
17
-0.027
0.031
0.059
18
0.005
0.033
-0.032
19
0.036
-0.008
0.002
20
0.035
-0.010
-0.035
21
-0.051
0.004
-0.005
22
-0.037
-0.043
-0.092
23
0.036
0.019
-0.085
24
-0.004
0.053
0.145
25
-0.027
-0.033
0.142
26
0.028
-0.033
-0.143
27
0.004
0.053
-0.145
28
-0.037
0.019
0.086
29
0.038
-0.043
0.093
30
0.051
0.004
0.004
# 21
Frequency
(cm-1)
661.52800
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
-0.003
0.001
2
-0.004
-0.004
-0.046
3
-0.006
0.006
0.073
4
0.006
0.006
-0.072
5
0.004
-0.004
0.044
6
0.000
-0.020
0.001
7
-0.059
-0.006
0.008
8
-0.042
0.001
0.011
9
-0.015
0.004
-0.038
10
0.053
0.068
-0.001
11
0.064
0.024
-0.011
12
0.003
0.005
0.060
13
0.027
-0.085
-0.006
14
-0.029
-0.085
0.006
15
-0.003
0.006
-0.059
16
-0.062
0.025
0.011
17
-0.051
0.068
0.002
18
0.016
0.004
0.036
19
0.041
-0.002
-0.011
20
0.057
-0.008
-0.008
21
-0.047
0.029
0.052
22
-0.009
0.010
0.071
23
0.078
0.058
-0.013
24
0.071
0.005
-0.061
25
0.029
-0.098
-0.031
26
-0.030
-0.099
0.028
27
-0.069
0.005
0.063
28
-0.077
0.058
0.016
29
0.008
0.006
-0.071
30
0.045
0.027
-0.054
# 22
Frequency
(cm-1)
661.53000
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
-0.009
0.000
-0.077
2
0.001
0.007
0.061
3
0.004
0.001
-0.022
4
0.004
0.000
-0.025
5
0.001
-0.007
0.063
6
-0.001
0.000
-0.062
7
0.057
-0.058
0.009
8
0.015
-0.090
-0.002
9
-0.011
0.005
0.050
10
-0.051
0.005
-0.012
11
-0.065
0.034
-0.005
12
0.011
0.015
-0.018
13
0.045
-0.004
0.010
14
0.044
0.001
0.010
15
0.011
-0.015
-0.020
16
-0.067
-0.033
-0.005
17
-0.053
-0.002
-0.012
18
-0.011
-0.004
0.051
19
0.016
0.090
-0.002
20
0.059
0.057
0.008
21
0.071
-0.056
0.049
22
0.033
-0.100
-0.007
23
-0.036
-0.019
-0.070
24
-0.078
0.003
-0.036
25
0.013
-0.022
0.064
26
0.012
0.018
0.065
27
-0.080
-0.003
-0.034
28
-0.039
0.021
-0.070
29
0.033
0.100
-0.009
30
0.072
0.057
0.047
# 23
Frequency
(cm-1)
674.27200
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
0.098
0.000
2
-0.093
0.030
0.000
3
-0.058
-0.079
0.000
4
0.058
-0.079
0.000
5
0.093
0.030
0.000
6
0.000
0.028
0.000
7
0.053
-0.008
-0.006
8
-0.009
-0.053
0.006
9
-0.027
0.009
0.000
10
0.024
0.048
-0.006
11
0.048
-0.025
0.006
12
-0.016
-0.023
0.000
13
-0.038
0.038
-0.006
14
0.038
0.038
0.006
15
0.016
-0.023
0.000
16
-0.048
-0.025
-0.006
17
-0.024
0.048
0.006
18
0.027
0.009
0.000
19
0.009
-0.053
-0.006
20
-0.053
-0.008
0.006
21
0.049
0.016
-0.011
22
-0.031
-0.041
0.011
23
0.000
0.051
-0.011
24
0.030
-0.042
0.011
25
-0.049
0.015
-0.011
26
0.049
0.015
0.011
27
-0.030
-0.042
-0.011
28
0.000
0.051
0.011
29
0.031
-0.041
-0.011
30
-0.049
0.016
0.011
# 24
Frequency
(cm-1)
687.57600
IR Intesity
(km/mol)
17.30000
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00200
Diff mu_y
-0.64000
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
-0.013
0.000
2
0.000
-0.013
-0.072
3
0.000
-0.013
-0.044
4
0.000
-0.013
0.044
5
0.000
-0.013
0.072
6
0.000
-0.014
0.000
7
-0.005
0.000
0.059
8
-0.007
0.002
-0.040
9
0.022
0.053
0.080
10
0.006
-0.006
-0.003
11
0.002
-0.007
0.034
12
-0.035
0.012
0.050
13
0.000
0.005
-0.061
14
0.000
0.005
0.061
15
0.035
0.011
-0.049
16
-0.002
-0.007
-0.035
17
-0.006
-0.006
0.003
18
-0.022
0.053
-0.080
19
0.007
0.002
0.039
20
0.005
0.000
-0.059
21
-0.026
-0.020
-0.004
22
-0.022
-0.053
-0.196
23
-0.007
-0.075
-0.198
24
0.036
-0.054
-0.126
25
0.010
-0.019
-0.119
26
-0.010
-0.019
0.118
27
-0.036
-0.054
0.125
28
0.007
-0.075
0.199
29
0.022
-0.053
0.196
30
0.026
-0.020
0.005
# 25
Frequency
(cm-1)
687.59000
IR Intesity
(km/mol)
17.29500
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.64000
Diff mu_y
0.00200
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
-0.013
0.000
-0.075
2
-0.013
0.000
-0.023
3
-0.013
0.000
0.061
4
-0.013
0.000
0.061
5
-0.013
0.000
-0.023
6
0.060
0.000
0.084
7
-0.003
-0.008
-0.022
8
-0.004
-0.005
0.049
9
-0.007
0.022
0.026
10
0.004
0.003
-0.063
11
0.005
0.004
0.053
12
0.034
-0.035
-0.068
13
-0.008
-0.002
-0.017
14
-0.008
0.002
-0.016
15
0.035
0.035
-0.068
16
0.005
-0.005
0.053
17
0.004
-0.003
-0.063
18
-0.007
-0.022
0.026
19
-0.004
0.005
0.049
20
-0.003
0.008
-0.023
21
-0.069
-0.011
-0.207
22
-0.035
-0.037
-0.069
23
-0.014
0.008
-0.061
24
-0.034
0.021
0.165
25
-0.069
0.025
0.170
26
-0.069
-0.025
0.171
27
-0.034
-0.022
0.166
28
-0.014
-0.008
-0.060
29
-0.035
0.037
-0.067
30
-0.068
0.011
-0.207
# 26
Frequency
(cm-1)
779.83800
IR Intesity
(km/mol)
3.03900
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
-0.00100
Diff mu_y
0.26800
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
-0.015
0.000
2
-0.008
-0.041
-0.014
3
0.014
-0.025
-0.008
4
-0.013
-0.025
0.008
5
0.009
-0.041
0.014
6
0.000
0.043
0.000
7
0.100
0.020
-0.021
8
0.013
-0.034
0.007
9
-0.022
-0.023
0.031
10
-0.023
0.043
-0.006
11
-0.046
0.076
-0.017
12
0.035
0.017
0.019
13
0.063
-0.048
0.017
14
-0.064
-0.048
-0.017
15
-0.035
0.018
-0.019
16
0.047
0.077
0.017
17
0.023
0.042
0.006
18
0.021
-0.023
-0.031
19
-0.013
-0.034
-0.007
20
-0.100
0.021
0.021
21
0.077
0.008
-0.090
22
-0.065
-0.011
-0.025
23
0.056
0.000
-0.081
24
-0.063
0.011
-0.106
25
0.078
-0.006
0.040
26
-0.078
-0.006
-0.041
27
0.064
0.012
0.106
28
-0.056
0.000
0.081
29
0.065
-0.011
0.026
30
-0.077
0.008
0.091
# 27
Frequency
(cm-1)
779.84400
IR Intesity
(km/mol)
3.03900
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
-0.26800
Diff mu_y
-0.00100
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.044
0.000
0.014
2
0.018
0.009
0.004
3
0.034
-0.014
-0.012
4
0.034
0.014
-0.012
5
0.018
-0.008
0.004
6
0.030
0.000
-0.033
7
-0.003
-0.031
0.000
8
-0.057
-0.082
0.020
9
-0.036
0.022
-0.010
10
0.020
0.093
-0.020
11
0.053
-0.023
0.013
12
0.005
-0.035
0.026
13
-0.071
0.006
-0.012
14
-0.071
-0.006
-0.012
15
0.005
0.035
0.027
16
0.053
0.023
0.012
17
0.020
-0.093
-0.020
18
-0.036
-0.021
-0.010
19
-0.057
0.083
0.020
20
-0.002
0.031
0.000
21
0.007
0.058
0.056
22
-0.012
-0.071
0.103
23
-0.001
0.080
-0.068
24
0.011
-0.072
0.008
25
-0.007
0.058
-0.098
26
-0.007
-0.058
-0.098
27
0.010
0.072
0.007
28
-0.001
-0.080
-0.069
29
-0.012
0.071
0.103
30
0.007
-0.059
0.056
# 28
Frequency
(cm-1)
786.61600
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
-0.020
0.000
-0.059
2
0.004
0.015
0.048
3
0.005
-0.003
-0.018
4
0.005
0.003
-0.018
5
0.004
-0.015
0.048
6
0.005
0.000
0.003
7
0.000
0.004
0.009
8
0.001
0.008
0.024
9
0.005
-0.005
-0.002
10
0.002
-0.008
-0.039
11
0.009
-0.008
-0.048
12
-0.007
-0.007
0.001
13
-0.011
0.004
0.054
14
-0.011
-0.004
0.054
15
-0.007
0.007
0.001
16
0.009
0.008
-0.048
17
0.002
0.008
-0.039
18
0.005
0.005
-0.002
19
0.001
-0.008
0.024
20
0.000
-0.004
0.009
21
-0.037
-0.010
-0.097
22
-0.043
-0.027
-0.114
23
-0.015
0.110
0.272
24
-0.045
0.110
0.282
25
0.140
-0.017
-0.342
26
0.140
0.017
-0.342
27
-0.044
-0.110
0.282
28
-0.015
-0.109
0.271
29
-0.043
0.027
-0.114
30
-0.037
0.010
-0.097
# 29
Frequency
(cm-1)
786.62200
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
0.001
0.000
2
0.004
0.011
0.035
3
0.015
-0.011
-0.056
4
-0.015
-0.011
0.056
5
-0.004
0.011
-0.035
6
0.000
-0.010
0.000
7
-0.012
-0.002
-0.054
8
-0.007
-0.008
-0.049
9
-0.009
0.000
-0.002
10
0.003
0.009
0.038
11
0.000
0.005
0.025
12
-0.002
0.005
0.003
13
0.002
-0.005
-0.008
14
-0.002
-0.005
0.008
15
0.002
0.005
-0.003
16
0.000
0.005
-0.026
17
-0.003
0.010
-0.038
18
0.009
0.000
0.002
19
0.007
-0.008
0.049
20
0.012
-0.002
0.054
21
0.118
0.069
0.328
22
0.095
0.092
0.322
23
0.025
-0.085
-0.208
24
0.040
-0.067
-0.193
25
-0.008
-0.009
0.009
26
0.008
-0.009
-0.009
27
-0.040
-0.067
0.194
28
-0.025
-0.085
0.208
29
-0.095
0.092
-0.322
30
-0.118
0.069
-0.328
# 30
Frequency
(cm-1)
825.27100
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
-0.039
0.000
-0.115
2
0.005
0.031
0.093
3
0.014
-0.001
-0.036
4
0.014
0.001
-0.035
5
0.005
-0.031
0.093
6
0.042
0.000
0.100
7
-0.019
-0.003
-0.035
8
0.008
0.015
0.023
9
-0.012
-0.032
-0.081
10
0.003
0.013
0.034
11
0.006
-0.007
-0.002
12
-0.009
0.010
0.031
13
0.002
-0.002
-0.019
14
0.002
0.002
-0.019
15
-0.009
-0.010
0.031
16
0.006
0.007
-0.002
17
0.003
-0.013
0.034
18
-0.012
0.032
-0.081
19
0.008
-0.015
0.023
20
-0.019
0.003
-0.035
21
-0.026
-0.004
-0.055
22
0.030
0.041
0.113
23
0.008
-0.009
-0.024
24
0.029
-0.049
-0.128
25
-0.041
0.005
0.094
26
-0.041
-0.005
0.094
27
0.029
0.049
-0.128
28
0.008
0.009
-0.024
29
0.030
-0.041
0.113
30
-0.026
0.004
-0.055
# 31
Frequency
(cm-1)
825.28100
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
0.008
0.000
2
0.013
0.020
0.067
3
0.028
-0.024
-0.109
4
-0.028
-0.024
0.109
5
-0.013
0.020
-0.068
6
0.000
0.003
0.000
7
-0.003
-0.001
0.009
8
0.003
0.008
0.028
9
-0.005
-0.024
-0.059
10
0.002
0.014
0.013
11
0.012
-0.012
-0.036
12
-0.033
0.023
0.095
13
0.017
-0.009
-0.031
14
-0.017
-0.009
0.031
15
0.033
0.023
-0.095
16
-0.012
-0.012
0.036
17
-0.002
0.014
-0.013
18
0.005
-0.024
0.059
19
-0.003
0.008
-0.028
20
0.003
-0.001
-0.009
21
-0.046
-0.022
-0.116
22
-0.022
-0.016
-0.062
23
-0.003
0.056
0.127
24
0.010
-0.003
-0.016
25
0.037
-0.014
-0.089
26
-0.037
-0.014
0.088
27
-0.010
-0.003
0.017
28
0.003
0.056
-0.127
29
0.022
-0.016
0.062
30
0.046
-0.022
0.117
# 32
Frequency
(cm-1)
855.45700
IR Intesity
(km/mol)
5.98100
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00000
Diff mu_y
0.37600
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
-0.025
0.000
2
0.002
-0.018
-0.009
3
-0.004
-0.022
-0.006
4
0.004
-0.022
0.006
5
-0.002
-0.018
0.009
6
0.000
-0.005
0.000
7
0.002
0.002
-0.029
8
-0.001
-0.003
-0.044
9
0.009
0.024
0.074
10
-0.001
-0.001
-0.061
11
0.001
0.002
-0.056
12
-0.015
0.006
0.046
13
0.003
-0.001
-0.009
14
-0.003
-0.001
0.009
15
0.015
0.006
-0.046
16
-0.001
0.002
0.055
17
0.001
-0.001
0.061
18
-0.009
0.024
-0.074
19
0.001
-0.003
0.044
20
-0.002
0.002
0.029
21
0.089
0.038
0.221
22
0.040
0.044
0.120
23
-0.012
0.118
0.257
24
-0.067
0.115
0.295
25
0.022
-0.006
-0.062
26
-0.022
-0.006
0.062
27
0.067
0.115
-0.295
28
0.012
0.118
-0.257
29
-0.040
0.044
-0.120
30
-0.089
0.038
-0.221
# 33
Frequency
(cm-1)
855.46100
IR Intesity
(km/mol)
5.98100
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
-0.37600
Diff mu_y
0.00000
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.017
0.000
0.009
2
0.024
-0.002
0.003
3
0.020
0.004
-0.008
4
0.020
-0.004
-0.008
5
0.024
0.002
0.003
6
-0.027
0.000
-0.078
7
0.002
0.000
0.055
8
-0.002
-0.001
0.044
9
0.002
-0.009
-0.024
10
-0.001
0.003
-0.010
11
0.002
-0.003
-0.028
12
-0.016
0.015
0.063
13
0.000
-0.002
-0.061
14
0.000
0.002
-0.061
15
-0.016
-0.015
0.063
16
0.002
0.003
-0.028
17
-0.001
-0.003
-0.010
18
0.002
0.009
-0.024
19
-0.002
0.001
0.044
20
0.002
0.000
0.055
21
-0.086
-0.039
-0.198
22
-0.080
-0.090
-0.271
23
-0.005
0.062
0.149
24
-0.009
0.017
0.030
25
-0.129
0.028
0.290
26
-0.129
-0.028
0.290
27
-0.009
-0.017
0.030
28
-0.005
-0.062
0.149
29
-0.080
0.090
-0.271
30
-0.085
0.039
-0.198
# 34
Frequency
(cm-1)
879.88200
IR Intesity
(km/mol)
129.92100
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00000
Diff mu_y
0.00000
Diff mu_z
1.75300
Eigenvectors
#
X
Y
Z
1
0.002
0.000
-0.006
2
0.001
0.002
-0.006
3
-0.002
0.001
-0.006
4
-0.002
-0.001
-0.006
5
0.001
-0.002
-0.006
6
0.022
0.000
0.050
7
-0.019
-0.009
-0.041
8
-0.014
-0.015
-0.041
9
0.007
0.021
0.050
10
0.003
-0.020
-0.041
11
0.010
-0.018
-0.041
12
-0.018
0.013
0.050
13
0.020
-0.004
-0.041
14
0.020
0.004
-0.041
15
-0.018
-0.013
0.050
16
0.010
0.018
-0.041
17
0.003
0.020
-0.041
18
0.007
-0.021
0.050
19
-0.014
0.015
-0.041
20
-0.019
0.009
-0.041
21
0.070
0.047
0.223
22
0.067
0.052
0.222
23
-0.023
0.081
0.222
24
-0.029
0.080
0.222
25
-0.085
0.003
0.222
26
-0.085
-0.003
0.222
27
-0.029
-0.080
0.222
28
-0.023
-0.081
0.222
29
0.067
-0.052
0.222
30
0.070
-0.047
0.223
# 35
Frequency
(cm-1)
882.13700
IR Intesity
(km/mol)
0.14500
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
-0.00100
Diff mu_y
-0.05800
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
-0.093
0.001
2
0.014
-0.046
0.048
3
-0.025
-0.075
0.029
4
0.024
-0.075
-0.030
5
-0.016
-0.047
-0.047
6
0.000
-0.022
0.000
7
-0.016
0.000
0.007
8
0.057
0.067
-0.020
9
0.007
0.001
-0.016
10
-0.010
0.078
-0.015
11
-0.015
0.035
-0.005
12
-0.012
-0.014
-0.010
13
-0.061
0.018
-0.016
14
0.062
0.018
0.017
15
0.012
-0.013
0.010
16
0.016
0.037
0.005
17
0.010
0.077
0.015
18
-0.008
0.001
0.016
19
-0.057
0.066
0.020
20
0.017
-0.001
-0.007
21
-0.014
-0.090
-0.019
22
0.084
0.041
-0.062
23
0.005
0.057
-0.072
24
-0.049
-0.026
-0.055
25
-0.097
-0.051
-0.026
26
0.098
-0.050
0.028
27
0.049
-0.024
0.056
28
-0.007
0.056
0.072
29
-0.085
0.041
0.061
30
0.016
-0.091
0.017
# 36
Frequency
(cm-1)
882.13900
IR Intesity
(km/mol)
0.14500
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.05900
Diff mu_y
-0.00100
Diff mu_z
-0.00400
Eigenvectors
#
X
Y
Z
1
0.042
-0.001
-0.050
2
0.088
-0.016
-0.015
3
0.059
0.024
0.041
4
0.060
-0.025
0.040
5
0.088
0.015
-0.016
6
-0.003
0.000
0.017
7
-0.080
-0.035
0.018
8
-0.012
-0.004
-0.001
9
0.020
-0.007
0.005
10
-0.002
-0.041
0.012
11
-0.043
0.067
-0.019
12
0.006
0.012
-0.014
13
-0.061
0.010
-0.011
14
-0.060
-0.009
-0.010
15
0.006
-0.012
-0.014
16
-0.043
-0.067
-0.019
17
-0.002
0.043
0.013
18
0.020
0.007
0.005
19
-0.013
0.006
-0.001
20
-0.079
0.035
0.018
21
-0.064
-0.043
0.070
22
0.069
-0.028
0.038
23
0.084
-0.063
0.004
24
0.002
0.106
-0.048
25
-0.024
0.040
-0.068
26
-0.022
-0.041
-0.068
27
0.003
-0.106
-0.046
28
0.084
0.064
0.005
29
0.067
0.028
0.039
30
-0.064
0.041
0.070
# 37
Frequency
(cm-1)
968.19200
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
-0.073
0.000
2
0.070
-0.023
0.000
3
0.043
0.059
0.000
4
-0.043
0.059
0.000
5
-0.070
-0.023
0.000
6
0.000
0.016
0.000
7
0.058
0.025
-0.020
8
-0.042
-0.048
0.020
9
-0.016
0.005
0.000
10
-0.006
0.063
-0.020
11
0.032
-0.054
0.020
12
-0.010
-0.013
0.000
13
-0.062
0.014
-0.020
14
0.062
0.014
0.020
15
0.010
-0.013
0.000
16
-0.032
-0.054
-0.020
17
0.006
0.063
0.020
18
0.016
0.005
0.000
19
0.042
-0.048
-0.020
20
-0.058
0.025
0.020
21
0.037
0.089
-0.063
22
-0.096
-0.008
0.063
23
-0.073
0.063
-0.063
24
-0.022
-0.094
0.063
25
-0.082
-0.050
-0.063
26
0.082
-0.050
0.063
27
0.022
-0.094
-0.063
28
0.073
0.063
0.063
29
0.096
-0.008
-0.063
30
-0.037
0.089
0.063
# 38
Frequency
(cm-1)
991.80200
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
0.004
0.000
2
-0.004
0.001
0.000
3
-0.002
-0.003
0.000
4
0.002
-0.003
0.000
5
0.004
0.001
0.000
6
0.000
0.001
0.000
7
0.006
0.005
0.045
8
-0.006
-0.004
-0.045
9
-0.001
0.000
0.000
10
-0.002
0.007
0.045
11
0.002
-0.007
-0.045
12
-0.001
-0.001
0.000
13
-0.008
0.000
0.045
14
0.008
0.000
-0.045
15
0.001
-0.001
0.000
16
-0.002
-0.007
0.045
17
0.002
0.007
-0.045
18
0.001
0.000
0.000
19
0.006
-0.004
0.045
20
-0.006
0.005
-0.045
21
-0.093
-0.062
-0.250
22
0.088
0.069
0.250
23
0.030
-0.107
-0.250
24
-0.038
0.105
0.250
25
0.111
-0.004
-0.250
26
-0.111
-0.004
0.250
27
0.038
0.105
-0.250
28
-0.030
-0.107
0.250
29
-0.088
0.069
-0.250
30
0.093
-0.062
0.250
# 39
Frequency
(cm-1)
999.56900
IR Intesity
(km/mol)
0.82000
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
-0.13900
Diff mu_y
0.00000
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
0.000
-0.003
2
0.002
-0.001
-0.001
3
0.001
0.001
0.003
4
0.001
-0.001
0.003
5
0.002
0.001
-0.001
6
-0.004
0.000
-0.010
7
0.012
0.007
0.041
8
-0.006
-0.003
-0.032
9
-0.004
0.000
-0.003
10
-0.005
0.015
0.057
11
0.006
-0.017
-0.060
12
-0.004
0.000
0.008
13
0.004
-0.002
-0.005
14
0.004
0.002
-0.005
15
-0.004
0.000
0.008
16
0.006
0.017
-0.060
17
-0.005
-0.015
0.057
18
-0.004
0.000
-0.003
19
-0.006
0.003
-0.032
20
0.012
-0.007
0.041
21
-0.079
-0.050
-0.230
22
0.058
0.054
0.187
23
0.030
-0.134
-0.329
24
-0.055
0.131
0.345
25
-0.009
-0.002
0.026
26
-0.009
0.002
0.027
27
-0.055
-0.131
0.345
28
0.030
0.134
-0.329
29
0.058
-0.054
0.187
30
-0.079
0.050
-0.230
# 40
Frequency
(cm-1)
999.57700
IR Intesity
(km/mol)
0.81900
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00000
Diff mu_y
-0.13900
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
0.002
0.000
2
-0.001
0.000
-0.003
3
0.001
0.002
-0.002
4
-0.001
0.002
0.002
5
0.001
0.000
0.003
6
0.000
-0.004
0.000
7
-0.009
-0.007
-0.047
8
0.013
0.011
0.053
9
0.000
-0.004
-0.009
10
-0.001
0.009
0.024
11
-0.001
-0.002
-0.014
12
0.000
-0.004
-0.006
13
-0.017
0.000
0.062
14
0.017
0.000
-0.062
15
0.000
-0.004
0.006
16
0.001
-0.002
0.014
17
0.001
0.009
-0.024
18
0.000
-0.004
0.009
19
-0.013
0.011
-0.053
20
0.009
-0.007
0.047
21
0.098
0.057
0.271
22
-0.094
-0.080
-0.302
23
0.014
-0.052
-0.135
24
-0.017
0.033
0.084
25
0.146
-0.013
-0.355
26
-0.146
-0.013
0.355
27
0.017
0.033
-0.084
28
-0.014
-0.052
0.135
29
0.094
-0.080
0.302
30
-0.098
0.057
-0.271
# 41
Frequency
(cm-1)
1009.14200
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.002
0.000
0.004
2
-0.001
-0.001
-0.003
3
0.000
0.001
0.001
4
0.000
0.000
0.001
5
-0.001
0.001
-0.003
6
0.005
0.000
0.014
7
-0.018
-0.013
-0.061
8
0.017
0.012
0.059
9
0.000
-0.004
-0.011
10
-0.004
0.016
0.039
11
0.002
-0.010
-0.035
12
-0.003
-0.001
0.004
13
0.003
-0.001
-0.003
14
0.003
0.001
-0.003
15
-0.003
0.001
0.004
16
0.002
0.010
-0.035
17
-0.004
-0.016
0.039
18
0.000
0.004
-0.011
19
0.017
-0.012
0.059
20
-0.018
0.013
-0.061
21
0.118
0.060
0.341
22
-0.090
-0.093
-0.330
23
0.014
-0.083
-0.221
24
-0.037
0.067
0.193
25
-0.005
-0.001
0.018
26
-0.005
0.001
0.017
27
-0.037
-0.067
0.193
28
0.014
0.083
-0.221
29
-0.090
0.092
-0.330
30
0.118
-0.059
0.340
# 42
Frequency
(cm-1)
1009.14500
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
0.000
0.000
2
0.000
0.001
0.002
3
0.001
-0.001
-0.004
4
-0.001
-0.001
0.004
5
0.000
0.001
-0.002
6
0.000
0.003
0.000
7
0.002
0.003
0.017
8
-0.008
-0.007
-0.022
9
0.003
0.002
0.008
10
0.006
-0.015
-0.049
11
-0.007
0.019
0.053
12
0.003
-0.003
-0.013
13
-0.023
0.000
0.063
14
0.023
0.000
-0.063
15
-0.003
-0.003
0.013
16
0.007
0.019
-0.053
17
-0.006
-0.015
0.049
18
-0.003
0.002
-0.008
19
0.008
-0.007
0.022
20
-0.002
0.003
-0.017
21
-0.035
-0.015
-0.092
22
0.034
0.032
0.125
23
-0.015
0.107
0.275
24
0.051
-0.101
-0.295
25
0.135
-0.023
-0.352
26
-0.135
-0.023
0.352
27
-0.051
-0.102
0.295
28
0.015
0.107
-0.275
29
-0.034
0.032
-0.126
30
0.035
-0.015
0.093
# 43
Frequency
(cm-1)
1064.51300
IR Intesity
(km/mol)
1.58800
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00000
Diff mu_y
0.00000
Diff mu_z
0.19400
Eigenvectors
#
X
Y
Z
1
-0.046
0.000
-0.006
2
-0.014
-0.043
-0.006
3
0.037
-0.027
-0.006
4
0.037
0.027
-0.006
5
-0.014
0.043
-0.006
6
-0.064
0.000
0.035
7
0.041
0.010
-0.016
8
0.022
0.036
-0.016
9
-0.020
-0.060
0.035
10
0.003
0.042
-0.016
11
-0.027
0.032
-0.016
12
0.051
-0.037
0.035
13
-0.039
0.016
-0.016
14
-0.039
-0.016
-0.016
15
0.051
0.037
0.035
16
-0.027
-0.032
-0.016
17
0.003
-0.042
-0.016
18
-0.020
0.060
0.035
19
0.022
-0.036
-0.016
20
0.041
-0.010
-0.016
21
0.072
-0.162
0.016
22
-0.131
0.119
0.016
23
0.176
0.019
0.016
24
-0.153
-0.088
0.016
25
0.037
0.173
0.016
26
0.037
-0.173
0.016
27
-0.153
0.088
0.016
28
0.176
-0.019
0.016
29
-0.131
-0.119
0.016
30
0.072
0.162
0.016
# 44
Frequency
(cm-1)
1115.04800
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
-0.082
0.000
0.030
2
-0.022
0.077
-0.025
3
0.063
0.044
0.009
4
0.063
-0.044
0.009
5
-0.022
-0.077
-0.025
6
-0.048
0.000
0.024
7
0.065
0.028
-0.028
8
-0.033
-0.042
0.022
9
-0.009
0.044
-0.019
10
0.008
-0.061
0.022
11
-0.012
0.011
-0.009
12
0.033
0.020
0.007
13
-0.028
0.002
-0.009
14
-0.028
-0.002
-0.009
15
0.033
-0.020
0.007
16
-0.012
-0.011
-0.008
17
0.008
0.060
0.022
18
-0.009
-0.044
-0.019
19
-0.033
0.042
0.022
20
0.065
-0.028
-0.028
21
0.054
0.101
-0.044
22
-0.138
0.009
0.036
23
0.012
-0.060
0.035
24
0.067
0.095
-0.014
25
0.005
0.062
-0.013
26
0.006
-0.062
-0.013
27
0.067
-0.095
-0.014
28
0.011
0.059
0.035
29
-0.138
-0.009
0.036
30
0.054
-0.101
-0.044
# 45
Frequency
(cm-1)
1115.05400
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
-0.076
0.000
2
-0.074
-0.027
0.018
3
-0.049
0.065
-0.029
4
0.049
0.065
0.029
5
0.073
-0.027
-0.018
6
0.000
-0.037
0.000
7
0.004
0.007
0.000
8
0.034
0.033
-0.016
9
-0.038
-0.018
0.014
10
0.000
0.037
-0.016
11
0.034
-0.060
0.026
12
-0.030
0.036
-0.022
13
0.063
-0.016
0.026
14
-0.063
-0.016
-0.026
15
0.030
0.036
0.022
16
-0.034
-0.060
-0.026
17
0.000
0.037
0.016
18
0.038
-0.018
-0.014
19
-0.034
0.033
0.016
20
-0.004
0.007
0.000
21
0.016
-0.089
0.000
22
0.002
0.046
-0.025
23
-0.119
0.058
-0.026
24
0.005
-0.088
0.041
25
0.110
0.073
0.042
26
-0.110
0.073
-0.042
27
-0.005
-0.089
-0.041
28
0.119
0.059
0.026
29
-0.002
0.046
0.025
30
-0.016
-0.089
-0.001
# 46
Frequency
(cm-1)
1188.01800
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.032
0.000
-0.011
2
-0.005
-0.025
0.009
3
-0.011
0.002
-0.003
4
-0.011
-0.002
-0.003
5
-0.005
0.025
0.009
6
0.010
0.000
-0.004
7
0.008
-0.022
0.002
8
0.011
0.027
-0.006
9
-0.059
0.011
0.003
10
-0.045
-0.031
0.002
11
0.057
-0.018
0.007
12
0.054
0.080
-0.001
13
-0.031
0.063
-0.006
14
-0.031
-0.063
-0.006
15
0.055
-0.080
-0.001
16
0.057
0.018
0.007
17
-0.046
0.031
0.002
18
-0.060
-0.011
0.003
19
0.011
-0.028
-0.006
20
0.009
0.022
0.002
21
0.032
-0.165
0.022
22
0.036
0.013
-0.022
23
-0.249
0.001
-0.014
24
0.126
0.053
0.013
25
0.056
0.231
0.001
26
0.056
-0.231
0.000
27
0.127
-0.054
0.013
28
-0.250
-0.001
-0.014
29
0.035
-0.014
-0.022
30
0.032
0.166
0.022
# 47
Frequency
(cm-1)
1188.01900
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
0.005
0.000
2
0.010
0.016
-0.006
3
0.023
-0.019
0.010
4
-0.023
-0.019
-0.010
5
-0.010
0.016
0.006
6
0.000
-0.102
0.000
7
0.062
-0.027
-0.007
8
-0.016
0.063
-0.004
9
-0.077
0.031
-0.003
10
-0.023
-0.040
0.007
11
0.039
0.008
0.000
12
0.026
0.020
0.004
13
-0.017
-0.003
-0.004
14
0.016
-0.004
0.004
15
-0.026
0.020
-0.004
16
-0.039
0.008
0.000
17
0.022
-0.040
-0.007
18
0.076
0.031
0.003
19
0.016
0.063
0.004
20
-0.062
-0.027
0.007
21
0.085
-0.178
-0.007
22
-0.201
0.158
0.008
23
-0.060
-0.033
0.019
24
0.171
0.138
-0.019
25
-0.057
-0.085
-0.023
26
0.057
-0.086
0.023
27
-0.170
0.138
0.019
28
0.059
-0.033
-0.019
29
0.202
0.157
-0.008
30
-0.085
-0.177
0.007
# 48
Frequency
(cm-1)
1196.06300
IR Intesity
(km/mol)
4.34600
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00700
Diff mu_y
0.32100
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
-0.050
0.000
2
0.010
-0.014
0.013
3
-0.019
-0.037
0.007
4
0.018
-0.036
-0.008
5
-0.013
-0.015
-0.012
6
0.001
0.021
0.000
7
-0.003
0.024
-0.007
8
0.003
-0.035
0.008
9
0.006
0.037
-0.018
10
-0.036
-0.023
0.004
11
0.036
0.013
-0.002
12
-0.008
0.027
-0.010
13
0.018
-0.004
0.010
14
-0.019
-0.006
-0.010
15
0.009
0.027
0.011
16
-0.037
0.012
0.002
17
0.037
-0.023
-0.004
18
-0.005
0.037
0.017
19
-0.002
-0.034
-0.009
20
0.002
0.023
0.008
21
-0.034
0.220
-0.036
22
0.189
-0.130
-0.023
23
-0.352
0.026
-0.043
24
0.259
0.235
-0.048
25
0.020
-0.003
0.009
26
-0.013
-0.019
-0.007
27
-0.264
0.238
0.049
28
0.357
0.027
0.044
29
-0.177
-0.124
0.021
30
0.031
0.207
0.034
# 49
Frequency
(cm-1)
1196.06300
IR Intesity
(km/mol)
4.34800
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
-0.32100
Diff mu_y
0.00700
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.011
-0.001
-0.013
2
0.046
-0.012
-0.004
3
0.024
0.018
0.011
4
0.025
-0.019
0.010
5
0.046
0.011
-0.004
6
-0.038
0.000
0.018
7
0.034
-0.021
-0.007
8
-0.023
0.020
0.005
9
-0.022
-0.004
0.005
10
-0.013
0.012
-0.009
11
0.024
-0.012
0.010
12
-0.033
0.009
-0.015
13
0.006
-0.042
0.001
14
0.005
0.042
0.001
15
-0.032
-0.008
-0.015
16
0.022
0.013
0.010
17
-0.012
-0.013
-0.009
18
-0.023
0.006
0.006
19
-0.024
-0.022
0.005
20
0.034
0.022
-0.006
21
0.078
-0.288
0.033
22
-0.258
0.140
0.043
23
-0.117
0.029
-0.024
24
0.108
0.070
-0.008
25
-0.146
-0.342
-0.048
26
-0.147
0.342
-0.048
27
0.095
-0.059
-0.006
28
-0.101
-0.028
-0.022
29
-0.267
-0.146
0.044
30
0.079
0.298
0.035
# 50
Frequency
(cm-1)
1215.94100
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.021
0.000
-0.004
2
-0.025
-0.010
0.003
3
0.014
0.030
-0.001
4
0.014
-0.031
-0.001
5
-0.025
0.010
0.003
6
0.007
0.000
-0.003
7
-0.004
0.005
0.001
8
0.024
0.003
-0.006
9
-0.058
0.012
0.003
10
0.027
-0.014
0.005
11
-0.013
-0.041
0.009
12
0.054
0.078
-0.001
13
-0.035
-0.029
-0.009
14
-0.035
0.029
-0.009
15
0.054
-0.078
-0.001
16
-0.013
0.041
0.009
17
0.027
0.014
0.005
18
-0.058
-0.012
0.003
19
0.024
-0.003
-0.006
20
-0.004
-0.005
0.001
21
-0.005
0.009
-0.005
22
0.161
-0.069
-0.043
23
0.186
-0.035
0.051
24
-0.195
-0.216
0.074
25
-0.146
-0.258
-0.077
26
-0.146
0.258
-0.077
27
-0.195
0.216
0.074
28
0.185
0.035
0.050
29
0.160
0.068
-0.043
30
-0.005
-0.008
-0.005
# 51
Frequency
(cm-1)
1215.94300
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
0.035
0.000
2
0.023
-0.020
0.002
3
-0.022
0.003
-0.004
4
0.022
0.003
0.004
5
-0.023
-0.020
-0.002
6
0.000
0.100
0.000
7
-0.013
-0.044
0.010
8
-0.039
0.004
0.007
9
0.075
-0.029
0.002
10
-0.027
0.022
-0.008
11
0.010
0.015
-0.002
12
-0.024
-0.021
-0.003
13
0.011
0.003
0.004
14
-0.011
0.003
-0.004
15
0.024
-0.021
0.003
16
-0.010
0.015
0.002
17
0.027
0.022
0.008
18
-0.076
-0.029
-0.002
19
0.039
0.004
-0.007
20
0.013
-0.044
-0.010
21
0.034
-0.307
0.079
22
-0.231
0.107
0.067
23
-0.239
0.052
-0.061
24
0.073
0.074
-0.029
25
0.047
0.073
0.020
26
-0.047
0.074
-0.020
27
-0.073
0.074
0.029
28
0.239
0.052
0.062
29
0.232
0.108
-0.067
30
-0.034
-0.307
-0.079
# 52
Frequency
(cm-1)
1238.54500
IR Intesity
(km/mol)
0.00000
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
-0.00200
Diff mu_y
0.00000
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.033
0.000
0.000
2
-0.023
0.018
0.000
3
0.011
-0.029
0.000
4
0.011
0.029
0.000
5
-0.023
-0.018
0.000
6
0.023
0.000
-0.012
7
0.014
-0.019
0.001
8
0.014
0.027
-0.005
9
-0.108
0.043
-0.004
10
0.009
-0.026
0.006
11
0.009
0.020
-0.004
12
-0.027
-0.069
0.010
13
0.017
-0.023
0.003
14
0.017
0.023
0.003
15
-0.027
0.069
0.010
16
0.009
-0.021
-0.004
17
0.009
0.026
0.006
18
-0.108
-0.043
-0.004
19
0.014
-0.027
-0.005
20
0.014
0.019
0.001
21
0.033
-0.136
0.013
22
0.173
-0.054
-0.052
23
0.256
-0.064
0.060
24
0.170
0.180
-0.045
25
0.034
0.009
0.024
26
0.035
-0.011
0.024
27
0.171
-0.181
-0.045
28
0.257
0.064
0.060
29
0.171
0.054
-0.052
30
0.033
0.134
0.013
# 53
Frequency
(cm-1)
1238.54800
IR Intesity
(km/mol)
0.00000
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00000
Diff mu_y
-0.00200
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
0.029
0.000
2
-0.018
-0.027
0.000
3
0.029
0.008
0.000
4
-0.029
0.007
0.000
5
0.018
-0.027
0.000
6
0.000
0.122
0.000
7
-0.027
-0.011
0.006
8
0.019
-0.011
-0.002
9
-0.042
-0.009
0.012
10
-0.021
-0.016
0.001
11
0.026
-0.016
0.004
12
0.069
0.072
0.007
13
-0.023
-0.008
-0.005
14
0.023
-0.008
0.005
15
-0.069
0.072
-0.007
16
-0.026
-0.016
-0.004
17
0.021
-0.016
-0.001
18
0.043
-0.009
-0.012
19
-0.019
-0.011
0.002
20
0.027
-0.011
-0.006
21
0.009
-0.233
0.059
22
0.179
-0.094
-0.030
23
-0.063
-0.010
0.006
24
-0.055
-0.097
0.040
25
-0.136
-0.233
-0.055
26
0.136
-0.232
0.055
27
0.054
-0.095
-0.040
28
0.061
-0.010
-0.006
29
-0.180
-0.095
0.031
30
-0.009
-0.234
-0.059
# 54
Frequency
(cm-1)
1273.01100
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
-0.024
0.000
2
0.023
-0.008
0.000
3
0.014
0.020
0.000
4
-0.014
0.020
0.000
5
-0.023
-0.008
0.000
6
0.000
0.085
0.000
7
0.003
-0.003
-0.003
8
0.002
-0.003
0.003
9
-0.081
0.026
0.000
10
0.004
0.002
-0.003
11
0.004
0.001
0.003
12
-0.050
-0.069
0.000
13
-0.001
0.004
-0.003
14
0.001
0.004
0.003
15
0.050
-0.069
0.000
16
-0.004
0.001
-0.003
17
-0.004
0.002
0.003
18
0.081
0.026
0.000
19
-0.002
-0.003
-0.003
20
-0.003
-0.003
0.003
21
0.037
-0.223
0.036
22
0.200
-0.104
-0.036
23
0.223
-0.034
0.036
24
0.160
0.159
-0.036
25
0.101
0.202
0.036
26
-0.101
0.202
-0.036
27
-0.160
0.159
0.036
28
-0.223
-0.034
-0.036
29
-0.200
-0.104
0.036
30
-0.037
-0.223
-0.036
# 55
Frequency
(cm-1)
1293.67600
IR Intesity
(km/mol)
1.38600
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00000
Diff mu_y
0.00000
Diff mu_z
-0.18100
Eigenvectors
#
X
Y
Z
1
-0.043
0.000
0.002
2
-0.013
-0.041
0.002
3
0.034
-0.025
0.002
4
0.034
0.025
0.002
5
-0.013
0.041
0.002
6
-0.047
0.000
0.021
7
-0.001
0.039
-0.008
8
0.037
-0.013
-0.008
9
-0.014
-0.044
0.021
10
-0.038
0.011
-0.008
11
0.024
0.031
-0.008
12
0.038
-0.027
0.021
13
-0.022
-0.032
-0.008
14
-0.022
0.032
-0.008
15
0.038
0.027
0.021
16
0.024
-0.031
-0.008
17
-0.038
-0.011
-0.008
18
-0.014
0.044
0.021
19
0.037
0.013
-0.008
20
-0.001
-0.039
-0.008
21
-0.031
0.226
-0.038
22
0.205
-0.099
-0.038
23
-0.225
0.040
-0.038
24
0.158
0.165
-0.038
25
-0.108
-0.201
-0.038
26
-0.108
0.201
-0.038
27
0.158
-0.165
-0.038
28
-0.225
-0.040
-0.038
29
0.205
0.099
-0.038
30
-0.031
-0.226
-0.038
# 56
Frequency
(cm-1)
1360.96000
IR Intesity
(km/mol)
9.83200
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
-0.48200
Diff mu_y
-0.00400
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.012
-0.001
0.014
2
-0.069
0.026
0.004
3
-0.020
-0.043
-0.011
4
-0.019
0.042
-0.011
5
-0.069
-0.026
0.004
6
0.104
0.000
-0.047
7
-0.020
-0.051
0.017
8
-0.017
0.024
-0.002
9
0.047
0.020
-0.015
10
-0.001
-0.031
0.013
11
-0.004
0.047
-0.018
12
0.082
-0.030
0.038
13
-0.028
-0.036
-0.009
14
-0.029
0.036
-0.009
15
0.083
0.031
0.038
16
-0.003
-0.048
-0.018
17
-0.002
0.031
0.013
18
0.047
-0.018
-0.014
19
-0.017
-0.024
-0.003
20
-0.020
0.051
0.017
21
-0.012
-0.080
0.030
22
-0.125
0.079
0.021
23
-0.102
-0.014
-0.002
24
-0.035
0.013
-0.017
25
-0.068
-0.121
-0.031
26
-0.068
0.119
-0.032
27
-0.033
-0.014
-0.018
28
-0.104
0.013
-0.002
29
-0.124
-0.079
0.020
30
-0.013
0.078
0.030
# 57
Frequency
(cm-1)
1360.96100
IR Intesity
(km/mol)
9.83300
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
-0.00400
Diff mu_y
0.48200
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
-0.078
0.000
2
0.027
0.003
0.013
3
-0.042
-0.046
0.008
4
0.043
-0.047
-0.008
5
-0.026
0.003
-0.013
6
-0.001
0.041
0.000
7
0.025
-0.008
-0.008
8
-0.052
-0.012
0.018
9
0.018
0.098
-0.044
10
0.045
-0.026
0.013
11
-0.028
-0.025
0.003
12
-0.031
0.063
-0.028
13
0.040
0.000
0.016
14
-0.039
0.000
-0.016
15
0.029
0.063
0.027
16
0.028
-0.024
-0.003
17
-0.045
-0.027
-0.013
18
-0.019
0.099
0.045
19
0.052
-0.011
-0.018
20
-0.025
-0.009
0.008
21
0.043
-0.123
0.012
22
-0.042
-0.013
0.025
23
0.110
-0.033
0.032
24
-0.108
-0.103
0.028
25
0.003
-0.067
0.008
26
-0.002
-0.069
-0.008
27
0.109
-0.103
-0.027
28
-0.108
-0.034
-0.032
29
0.044
-0.011
-0.025
30
-0.043
-0.125
-0.012
# 58
Frequency
(cm-1)
1396.20100
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
-0.102
0.000
2
-0.069
0.053
-0.005
3
0.056
-0.002
0.008
4
-0.056
-0.001
-0.008
5
0.070
0.052
0.005
6
0.000
0.003
0.000
7
-0.036
0.062
-0.002
8
0.043
-0.061
0.002
9
0.008
0.017
-0.007
10
0.043
0.000
0.006
11
-0.049
-0.006
-0.006
12
0.024
-0.018
0.012
13
-0.014
0.006
-0.007
14
0.014
0.004
0.007
15
-0.023
-0.018
-0.012
16
0.050
-0.007
0.006
17
-0.044
0.000
-0.006
18
-0.008
0.017
0.007
19
-0.043
-0.061
-0.002
20
0.036
0.063
0.002
21
-0.008
-0.178
0.024
22
-0.194
0.048
0.032
23
-0.084
0.026
-0.008
24
0.072
0.124
-0.027
25
-0.029
-0.023
-0.012
26
0.026
-0.020
0.011
27
-0.073
0.126
0.027
28
0.087
0.028
0.008
29
0.194
0.048
-0.032
30
0.009
-0.179
-0.025
# 59
Frequency
(cm-1)
1396.20200
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.049
-0.001
-0.008
2
-0.070
-0.018
0.007
3
0.045
0.087
-0.002
4
0.044
-0.087
-0.003
5
-0.068
0.019
0.007
6
0.031
0.000
-0.013
7
-0.027
0.016
0.007
8
0.023
-0.007
-0.007
9
-0.006
-0.024
0.010
10
0.061
0.025
-0.004
11
-0.053
-0.029
0.004
12
-0.009
0.004
-0.004
13
-0.004
-0.077
0.000
14
-0.003
0.077
0.000
15
-0.009
-0.004
-0.004
16
-0.052
0.029
0.004
17
0.060
-0.025
-0.004
18
-0.006
0.025
0.010
19
0.022
0.006
-0.007
20
-0.026
-0.015
0.007
21
-0.013
-0.095
0.020
22
-0.028
0.015
-0.002
23
-0.167
0.071
-0.031
24
0.080
0.117
-0.017
25
0.126
0.153
0.030
26
0.127
-0.154
0.030
27
0.079
-0.115
-0.017
28
-0.166
-0.070
-0.031
29
-0.025
-0.014
-0.002
30
-0.013
0.092
0.020
# 60
Frequency
(cm-1)
1460.52800
IR Intesity
(km/mol)
2.77500
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00100
Diff mu_y
0.25600
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
0.061
0.000
2
-0.044
-0.074
0.018
3
0.071
0.010
0.011
4
-0.071
0.009
-0.011
5
0.044
-0.074
-0.018
6
0.000
0.014
0.000
7
0.020
-0.055
0.005
8
-0.028
0.042
-0.004
9
0.002
0.019
-0.009
10
0.083
0.019
-0.002
11
-0.078
-0.041
0.002
12
-0.003
0.016
-0.006
13
-0.011
-0.003
-0.006
14
0.011
-0.003
0.006
15
0.003
0.016
0.006
16
0.078
-0.041
-0.002
17
-0.083
0.019
0.001
18
-0.002
0.019
0.009
19
0.028
0.042
0.004
20
-0.020
-0.054
-0.005
21
0.002
0.114
-0.011
22
0.060
0.005
-0.012
23
-0.112
0.062
-0.019
24
0.074
0.129
-0.019
25
0.010
0.037
0.000
26
-0.010
0.037
0.000
27
-0.074
0.129
0.019
28
0.112
0.062
0.019
29
-0.060
0.005
0.012
30
-0.001
0.114
0.011
# 61
Frequency
(cm-1)
1460.53700
IR Intesity
(km/mol)
2.77400
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.25600
Diff mu_y
-0.00100
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
-0.088
0.000
0.019
2
0.047
-0.043
0.006
3
-0.037
0.071
-0.016
4
-0.036
-0.071
-0.015
5
0.046
0.044
0.006
6
0.020
0.000
-0.010
7
0.039
-0.060
-0.003
8
-0.057
0.051
0.004
9
0.014
0.002
-0.003
10
-0.034
0.004
-0.006
11
0.026
0.001
0.005
12
0.018
-0.003
0.008
13
-0.012
-0.091
0.000
14
-0.012
0.091
0.000
15
0.018
0.003
0.008
16
0.026
-0.001
0.005
17
-0.034
-0.004
-0.006
18
0.014
-0.002
-0.003
19
-0.057
-0.052
0.004
20
0.039
0.060
-0.003
21
0.025
0.095
-0.016
22
0.134
-0.034
-0.016
23
0.077
-0.018
0.006
24
0.010
-0.020
0.006
25
0.102
0.104
0.020
26
0.102
-0.104
0.020
27
0.010
0.019
0.006
28
0.077
0.018
0.006
29
0.134
0.034
-0.016
30
0.025
-0.096
-0.016
# 62
Frequency
(cm-1)
1461.97100
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.002
0.000
0.001
2
-0.013
0.003
-0.001
3
0.012
0.017
0.000
4
0.012
-0.017
0.000
5
-0.013
-0.003
-0.001
6
0.015
0.000
-0.012
7
-0.021
-0.071
0.020
8
0.070
0.006
-0.020
9
-0.015
-0.008
0.009
10
-0.045
0.022
-0.012
11
-0.002
-0.040
0.013
12
0.007
0.017
-0.004
13
-0.002
0.013
-0.001
14
-0.001
-0.014
-0.001
15
0.007
-0.017
-0.004
16
-0.002
0.041
0.013
17
-0.045
-0.023
-0.012
18
-0.014
0.008
0.009
19
0.070
-0.006
-0.020
20
-0.021
0.071
0.020
21
-0.080
0.317
-0.029
22
-0.265
0.174
0.025
23
0.210
-0.020
0.022
24
0.148
0.110
-0.011
25
-0.015
-0.010
-0.006
26
-0.016
0.013
-0.007
27
0.150
-0.112
-0.011
28
0.213
0.020
0.022
29
-0.266
-0.174
0.025
30
-0.080
-0.318
-0.029
# 63
Frequency
(cm-1)
1461.97300
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
-0.022
0.000
2
-0.016
0.006
0.001
3
0.005
0.004
-0.001
4
-0.005
0.005
0.001
5
0.017
0.006
-0.001
6
0.000
-0.019
0.000
7
0.017
0.013
-0.007
8
-0.030
0.011
0.006
9
-0.012
0.013
-0.007
10
0.041
-0.041
0.017
11
0.025
0.060
-0.017
12
0.015
-0.004
0.011
13
-0.062
-0.043
-0.021
14
0.062
-0.043
0.021
15
-0.015
-0.004
-0.011
16
-0.025
0.060
0.017
17
-0.041
-0.041
-0.017
18
0.012
0.013
0.007
19
0.029
0.011
-0.006
20
-0.017
0.012
0.007
21
0.032
-0.085
0.003
22
0.108
-0.058
-0.015
23
-0.265
0.009
-0.019
24
-0.216
-0.185
0.027
25
0.123
0.316
0.028
26
-0.123
0.315
-0.028
27
0.215
-0.184
-0.026
28
0.263
0.009
0.019
29
-0.105
-0.056
0.015
30
-0.032
-0.082
-0.002
# 64
Frequency
(cm-1)
1485.19200
IR Intesity
(km/mol)
2.12300
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00000
Diff mu_y
0.00000
Diff mu_z
-0.22400
Eigenvectors
#
X
Y
Z
1
-0.065
0.000
0.014
2
-0.020
-0.062
0.014
3
0.052
-0.038
0.014
4
0.052
0.038
0.014
5
-0.020
0.062
0.014
6
0.024
0.000
-0.012
7
0.033
-0.062
0.000
8
-0.049
0.051
0.000
9
0.007
0.023
-0.012
10
0.070
0.012
0.000
11
-0.064
-0.031
0.000
12
-0.019
0.014
-0.012
13
0.010
0.070
0.000
14
0.010
-0.070
0.000
15
-0.019
-0.014
-0.012
16
-0.064
0.031
0.000
17
0.070
-0.012
0.000
18
0.007
-0.023
-0.012
19
-0.049
-0.051
0.000
20
0.033
0.062
0.000
21
0.018
0.094
-0.014
22
0.095
-0.012
-0.014
23
-0.084
0.046
-0.014
24
0.041
0.087
-0.014
25
-0.070
-0.066
-0.014
26
-0.070
0.066
-0.014
27
0.041
-0.087
-0.014
28
-0.084
-0.046
-0.014
29
0.095
0.012
-0.014
30
0.018
-0.094
-0.014
# 65
Frequency
(cm-1)
1499.22300
IR Intesity
(km/mol)
0.00000
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00000
Diff mu_y
-0.00100
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
-0.108
0.000
2
-0.089
0.011
0.009
3
-0.002
0.043
-0.015
4
0.002
0.043
0.015
5
0.088
0.011
-0.009
6
0.000
0.050
0.000
7
0.029
-0.060
0.001
8
-0.048
0.037
0.004
9
0.051
0.026
-0.018
10
-0.045
-0.013
0.003
11
0.023
0.024
-0.005
12
0.045
-0.052
0.029
13
-0.008
0.011
-0.005
14
0.008
0.011
0.005
15
-0.045
-0.052
-0.029
16
-0.023
0.024
0.005
17
0.045
-0.013
-0.003
18
-0.051
0.027
0.018
19
0.048
0.037
-0.004
20
-0.029
-0.060
-0.001
21
0.010
0.114
-0.013
22
0.060
-0.008
-0.002
23
0.119
-0.044
0.018
24
0.018
0.012
-0.009
25
-0.053
-0.076
-0.017
26
0.053
-0.076
0.017
27
-0.018
0.012
0.009
28
-0.119
-0.044
-0.019
29
-0.059
-0.008
0.002
30
-0.010
0.114
0.013
# 66
Frequency
(cm-1)
1499.22400
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
-0.028
0.000
0.015
2
-0.053
0.041
-0.013
3
0.068
0.078
0.005
4
0.068
-0.078
0.005
5
-0.054
-0.041
-0.013
6
0.070
0.000
-0.030
7
-0.005
-0.015
0.005
8
-0.015
0.027
-0.004
9
0.010
-0.063
0.025
10
-0.049
0.002
-0.005
11
0.054
0.025
0.001
12
-0.045
-0.026
-0.009
13
0.015
0.065
0.002
14
0.015
-0.065
0.002
15
-0.045
0.026
-0.009
16
0.054
-0.025
0.001
17
-0.049
-0.002
-0.005
18
0.010
0.063
0.025
19
-0.015
-0.027
-0.004
20
-0.005
0.015
0.005
21
0.005
-0.059
0.014
22
0.110
-0.034
-0.019
23
0.016
-0.015
-0.004
24
-0.068
-0.107
0.017
25
-0.062
-0.067
-0.008
26
-0.062
0.067
-0.008
27
-0.068
0.107
0.017
28
0.016
0.015
-0.004
29
0.110
0.034
-0.019
30
0.005
0.059
0.014
# 67
Frequency
(cm-1)
1499.56000
IR Intesity
(km/mol)
2.87800
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
-0.00500
Diff mu_y
0.26100
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
-0.015
0.000
2
0.001
-0.011
0.004
3
-0.001
-0.013
0.003
4
0.002
-0.013
-0.003
5
0.000
-0.011
-0.005
6
0.000
0.074
0.000
7
-0.023
-0.050
0.015
8
0.061
-0.019
-0.011
9
-0.015
0.032
-0.008
10
-0.036
-0.004
-0.002
11
0.014
-0.020
0.007
12
0.022
0.057
-0.005
13
-0.052
-0.048
-0.016
14
0.053
-0.048
0.016
15
-0.023
0.058
0.004
16
-0.013
-0.022
-0.008
17
0.038
-0.003
0.002
18
0.012
0.031
0.008
19
-0.060
-0.020
0.011
20
0.023
-0.048
-0.014
21
-0.061
0.198
-0.011
22
-0.237
0.130
0.032
23
0.137
-0.033
0.025
24
0.039
0.003
0.010
25
0.112
0.269
0.026
26
-0.110
0.268
-0.026
27
-0.046
0.011
-0.009
28
-0.146
-0.034
-0.026
29
0.234
0.127
-0.032
30
0.060
0.190
0.010
# 68
Frequency
(cm-1)
1499.56100
IR Intesity
(km/mol)
2.87700
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.26100
Diff mu_y
0.00500
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
-0.011
0.000
0.005
2
-0.014
0.001
0.002
3
-0.012
-0.002
-0.004
4
-0.012
0.001
-0.004
5
-0.014
-0.001
0.001
6
0.027
0.001
-0.008
7
-0.008
0.050
-0.007
8
-0.036
-0.014
0.011
9
0.069
-0.013
-0.003
10
-0.054
0.038
-0.016
11
-0.035
-0.062
0.014
12
0.044
0.023
0.006
13
-0.009
0.021
-0.003
14
-0.008
-0.023
-0.003
15
0.043
-0.021
0.007
16
-0.036
0.061
0.014
17
-0.053
-0.038
-0.016
18
0.069
0.014
-0.002
19
-0.038
0.013
0.012
20
-0.007
-0.052
-0.007
21
0.031
-0.211
0.030
22
0.093
-0.080
0.000
23
0.262
-0.014
0.019
24
0.219
0.197
-0.030
25
-0.041
-0.038
-0.018
26
-0.045
0.048
-0.019
27
0.218
-0.196
-0.031
28
0.257
0.013
0.019
29
0.102
0.084
-0.001
30
0.033
0.218
0.030
# 69
Frequency
(cm-1)
1532.91600
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
0.015
0.000
2
-0.014
0.005
0.000
3
-0.009
-0.012
0.000
4
0.009
-0.012
0.000
5
0.014
0.005
0.000
6
0.000
-0.072
0.000
7
0.012
0.053
-0.013
8
-0.054
0.004
0.013
9
0.068
-0.022
0.000
10
-0.046
0.028
-0.013
11
-0.021
-0.050
0.013
12
0.042
0.058
0.000
13
-0.041
-0.035
-0.013
14
0.041
-0.035
0.013
15
-0.042
0.058
0.000
16
0.021
-0.050
-0.013
17
0.046
0.028
0.013
18
-0.068
-0.022
0.000
19
0.054
0.004
-0.013
20
-0.012
0.053
0.013
21
0.046
-0.167
0.012
22
0.145
-0.095
-0.012
23
0.173
-0.008
0.012
24
0.135
0.109
-0.012
25
0.061
0.162
0.012
26
-0.061
0.162
-0.012
27
-0.135
0.109
0.012
28
-0.173
-0.008
-0.012
29
-0.145
-0.095
0.012
30
-0.046
-0.167
-0.012
# 70
Frequency
(cm-1)
1668.88900
IR Intesity
(km/mol)
1.51400
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00100
Diff mu_y
0.18900
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.001
-0.062
0.000
2
0.048
0.087
-0.026
3
-0.078
-0.006
-0.016
4
0.079
-0.005
0.016
5
-0.049
0.086
0.025
6
-0.001
0.048
0.000
7
0.012
-0.043
0.004
8
-0.014
0.028
-0.003
9
-0.035
-0.060
0.028
10
0.055
0.014
-0.001
11
-0.054
-0.030
0.002
12
0.057
0.007
0.017
13
-0.013
-0.007
-0.005
14
0.013
-0.006
0.005
15
-0.057
0.006
-0.017
16
0.054
-0.030
-0.002
17
-0.055
0.014
0.001
18
0.035
-0.060
-0.028
19
0.013
0.028
0.003
20
-0.012
-0.042
-0.004
21
-0.002
0.067
-0.008
22
0.055
-0.005
-0.016
23
-0.086
0.040
-0.021
24
0.054
0.084
-0.018
25
-0.002
0.012
-0.005
26
0.003
0.011
0.005
27
-0.054
0.084
0.018
28
0.087
0.040
0.021
29
-0.054
-0.004
0.016
30
0.002
0.066
0.008
# 71
Frequency
(cm-1)
1668.89000
IR Intesity
(km/mol)
1.51500
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.18900
Diff mu_y
-0.00100
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.102
0.000
-0.027
2
-0.047
0.048
-0.008
3
0.046
-0.078
0.022
4
0.045
0.078
0.022
5
-0.046
-0.049
-0.008
6
-0.071
0.000
0.029
7
0.028
-0.036
-0.002
8
-0.043
0.035
0.003
9
0.037
-0.035
0.009
10
-0.029
0.006
-0.005
11
0.016
-0.005
0.004
12
-0.031
0.057
-0.024
13
-0.008
-0.061
-0.001
14
-0.008
0.061
-0.001
15
-0.030
-0.057
-0.023
16
0.015
0.006
0.004
17
-0.028
-0.007
-0.005
18
0.036
0.036
0.009
19
-0.043
-0.035
0.003
20
0.028
0.037
-0.002
21
0.013
0.077
-0.020
22
0.083
-0.025
-0.014
23
0.040
-0.007
0.002
24
-0.005
-0.027
0.011
25
0.067
0.077
0.021
26
0.067
-0.077
0.021
27
-0.005
0.025
0.011
28
0.038
0.006
0.001
29
0.084
0.025
-0.014
30
0.013
-0.078
-0.020
# 72
Frequency
(cm-1)
1673.50500
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.118
-0.001
-0.037
2
-0.059
-0.080
0.030
3
0.001
0.061
-0.011
4
-0.002
-0.062
-0.012
5
-0.058
0.083
0.031
6
-0.094
0.001
0.040
7
0.018
-0.003
-0.006
8
-0.018
-0.002
0.006
9
0.042
0.066
-0.032
10
-0.026
-0.013
0.004
11
0.021
0.021
-0.004
12
0.004
-0.041
0.012
13
0.006
0.034
0.000
14
0.005
-0.034
0.000
15
0.007
0.043
0.013
16
0.020
-0.021
-0.004
17
-0.025
0.013
0.004
18
0.042
-0.068
-0.033
19
-0.017
0.003
0.006
20
0.017
0.002
-0.006
21
0.007
0.055
-0.017
22
-0.018
0.001
0.011
23
0.064
-0.028
0.016
24
-0.015
-0.021
-0.001
25
-0.037
-0.044
-0.009
26
-0.038
0.045
-0.010
27
-0.014
0.019
-0.001
28
0.064
0.028
0.016
29
-0.020
-0.002
0.011
30
0.007
-0.054
-0.017
# 73
Frequency
(cm-1)
1673.50600
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.002
0.052
-0.001
2
0.018
-0.080
0.023
3
-0.100
0.054
-0.036
4
0.100
0.052
0.035
5
-0.020
-0.078
-0.021
6
-0.002
-0.033
0.001
7
-0.010
0.031
-0.002
8
0.019
-0.026
0.002
9
-0.007
0.062
-0.024
10
0.021
-0.009
0.005
11
-0.023
0.002
-0.005
12
0.079
-0.045
0.038
13
-0.015
0.003
-0.006
14
0.015
0.002
0.006
15
-0.078
-0.044
-0.038
16
0.024
0.001
0.005
17
-0.022
-0.009
-0.005
18
0.009
0.060
0.023
19
-0.020
-0.026
-0.002
20
0.011
0.031
0.002
21
-0.002
-0.042
0.004
22
-0.066
0.016
0.014
23
-0.003
-0.002
0.006
24
0.032
0.056
-0.017
25
-0.028
-0.028
-0.015
26
0.027
-0.027
0.014
27
-0.033
0.057
0.017
28
0.005
-0.001
-0.006
29
0.065
0.015
-0.013
30
0.002
-0.044
-0.005
# 74
Frequency
(cm-1)
1678.69400
IR Intesity
(km/mol)
0.00200
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00000
Diff mu_y
0.00000
Diff mu_z
-0.00800
Eigenvectors
#
X
Y
Z
1
-0.084
0.000
0.019
2
-0.026
-0.080
0.019
3
0.068
-0.050
0.019
4
0.068
0.050
0.019
5
-0.026
0.080
0.019
6
0.061
0.000
-0.024
7
-0.024
0.036
0.001
8
0.027
-0.034
0.001
9
0.019
0.058
-0.024
10
-0.042
-0.011
0.001
11
0.041
0.015
0.001
12
-0.049
0.036
-0.024
13
-0.002
-0.043
0.001
14
-0.002
0.043
0.001
15
-0.049
-0.036
-0.024
16
0.041
-0.015
0.001
17
-0.042
0.011
0.001
18
0.019
-0.058
-0.024
19
0.027
0.034
0.001
20
-0.024
-0.036
0.001
21
-0.008
-0.082
0.019
22
-0.080
0.017
0.019
23
0.075
-0.033
0.019
24
-0.041
-0.071
0.019
25
0.055
0.061
0.019
26
0.055
-0.061
0.019
27
-0.041
0.071
0.019
28
0.075
0.033
0.019
29
-0.080
-0.017
0.019
30
-0.008
0.082
0.019
# 75
Frequency
(cm-1)
3174.12800
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
0.000
0.000
2
0.000
0.000
0.000
3
0.000
0.000
0.000
4
0.000
0.000
0.000
5
0.000
0.000
0.000
6
0.000
-0.001
0.000
7
0.024
0.003
-0.009
8
-0.010
-0.022
0.009
9
0.001
0.000
0.000
10
0.005
0.024
-0.009
11
0.018
-0.016
0.009
12
0.001
0.001
0.000
13
-0.021
0.012
-0.009
14
0.021
0.012
0.009
15
-0.001
0.001
0.000
16
-0.018
-0.016
-0.009
17
-0.005
0.024
0.009
18
-0.001
0.000
0.000
19
0.010
-0.022
-0.009
20
-0.024
0.003
0.009
21
-0.284
-0.028
0.101
22
0.114
0.261
-0.101
23
-0.061
-0.278
0.101
24
-0.213
0.189
-0.101
25
0.246
-0.144
0.101
26
-0.246
-0.144
-0.101
27
0.213
0.189
0.101
28
0.061
-0.278
-0.101
29
-0.114
0.261
0.101
30
0.284
-0.028
-0.101
# 76
Frequency
(cm-1)
3174.75900
IR Intesity
(km/mol)
6.97000
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
-0.40600
Diff mu_y
0.00300
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
0.000
0.000
2
0.000
0.000
0.000
3
0.000
0.000
0.000
4
0.000
0.000
0.000
5
0.000
0.000
0.000
6
0.000
0.000
0.000
7
-0.019
-0.002
0.007
8
0.009
0.020
-0.008
9
-0.001
0.000
0.000
10
-0.007
-0.032
0.012
11
-0.023
0.022
-0.011
12
-0.001
0.000
0.000
13
0.001
-0.001
0.000
14
0.002
0.001
0.001
15
-0.001
0.000
0.000
16
-0.023
-0.022
-0.011
17
-0.007
0.032
0.012
18
-0.001
0.000
0.000
19
0.009
-0.019
-0.008
20
-0.018
0.002
0.007
21
0.222
0.023
-0.080
22
-0.102
-0.232
0.090
23
0.082
0.379
-0.138
24
0.280
-0.251
0.134
25
-0.013
0.009
-0.005
26
-0.018
-0.012
-0.008
27
0.282
0.252
0.135
28
0.083
-0.381
-0.139
29
-0.100
0.228
0.088
30
0.217
-0.023
-0.078
# 77
Frequency
(cm-1)
3174.76000
IR Intesity
(km/mol)
6.97300
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
-0.00300
Diff mu_y
-0.40600
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
0.000
0.000
2
0.000
0.000
0.000
3
0.000
0.000
0.000
4
0.000
0.000
0.000
5
0.000
0.000
0.000
6
0.000
-0.001
0.000
7
0.028
0.003
-0.010
8
-0.011
-0.024
0.009
9
0.000
0.000
0.000
10
-0.002
-0.009
0.003
11
-0.009
0.008
-0.004
12
0.000
-0.001
0.000
13
0.030
-0.017
0.012
14
-0.030
-0.017
-0.012
15
0.000
-0.001
0.000
16
0.009
0.008
0.004
17
0.002
-0.008
-0.003
18
0.000
0.000
0.000
19
0.011
-0.024
-0.010
20
-0.028
0.003
0.010
21
-0.333
-0.033
0.119
22
0.127
0.286
-0.111
23
0.022
0.107
-0.039
24
0.109
-0.096
0.051
25
-0.348
0.203
-0.144
26
0.348
0.203
0.143
27
-0.104
-0.092
-0.049
28
-0.021
0.101
0.037
29
-0.128
0.289
0.113
30
0.336
-0.033
-0.120
# 78
Frequency
(cm-1)
3175.37300
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
0.000
0.000
2
0.000
0.000
0.000
3
0.001
0.000
0.000
4
-0.001
0.000
0.000
5
0.000
0.000
0.000
6
0.000
0.000
0.000
7
0.012
0.001
-0.004
8
-0.004
-0.009
0.004
9
0.000
0.000
0.000
10
-0.006
-0.028
0.010
11
-0.020
0.019
-0.010
12
0.000
0.000
0.000
13
-0.030
0.017
-0.012
14
0.030
0.017
0.012
15
0.000
0.000
0.000
16
0.020
0.018
0.010
17
0.006
-0.027
-0.010
18
0.000
0.000
0.000
19
0.004
-0.008
-0.003
20
-0.011
0.001
0.004
21
-0.142
-0.014
0.051
22
0.050
0.110
-0.043
23
0.070
0.329
-0.120
24
0.240
-0.217
0.115
25
0.348
-0.201
0.143
26
-0.348
-0.201
-0.143
27
-0.233
-0.211
-0.112
28
-0.069
0.321
0.117
29
-0.044
0.097
0.038
30
0.128
-0.013
-0.046
# 79
Frequency
(cm-1)
3175.37400
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.001
0.000
0.000
2
0.000
-0.001
0.000
3
0.000
0.000
0.000
4
0.000
0.000
0.000
5
0.000
0.001
0.000
6
0.000
0.000
0.000
7
-0.032
-0.004
0.011
8
0.014
0.030
-0.012
9
0.000
0.000
0.000
10
0.004
0.018
-0.007
11
0.015
-0.014
0.007
12
0.000
0.000
0.000
13
-0.001
0.001
-0.001
14
0.000
0.000
0.000
15
0.000
0.000
0.000
16
0.016
0.014
0.008
17
0.004
-0.019
-0.007
18
0.000
0.000
0.000
19
0.014
-0.030
-0.012
20
-0.032
0.004
0.012
21
0.375
0.040
-0.134
22
-0.156
-0.351
0.137
23
-0.045
-0.216
0.079
24
-0.178
0.160
-0.085
25
0.016
-0.010
0.007
26
0.003
0.003
0.001
27
-0.187
-0.168
-0.090
28
-0.048
0.228
0.083
29
-0.158
0.355
0.139
30
0.380
-0.040
-0.136
# 80
Frequency
(cm-1)
3194.14400
IR Intesity
(km/mol)
0.00000
Symmetry
-
Eigenvectors
#
X
Y
Z
1
0.000
0.000
0.000
2
0.000
0.000
0.000
3
0.000
0.000
0.000
4
0.000
0.000
0.000
5
0.000
0.000
0.000
6
0.000
0.002
0.000
7
-0.034
-0.002
0.012
8
-0.012
-0.032
0.012
9
0.002
-0.001
0.000
10
0.005
0.019
-0.007
11
-0.017
0.014
-0.008
12
0.000
-0.001
0.000
13
-0.001
0.001
0.000
14
0.001
0.000
0.000
15
0.000
-0.001
0.000
16
0.017
0.014
0.008
17
-0.005
0.020
0.007
18
-0.002
-0.001
0.000
19
0.012
-0.032
-0.012
20
0.034
-0.002
-0.012
21
0.375
0.035
-0.134
22
0.153
0.352
-0.137
23
-0.050
-0.219
0.080
24
0.182
-0.161
0.087
25
0.012
-0.006
0.005
26
-0.008
-0.004
-0.003
27
-0.185
-0.164
-0.088
28
0.051
-0.223
-0.081
29
-0.153
0.354
0.137
30
-0.377
0.035
0.135
# 81
Frequency
(cm-1)
3194.14500
IR Intesity
(km/mol)
0.00000
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
-0.00100
Diff mu_y
0.00000
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
0.000
0.000
2
0.000
0.000
0.000
3
0.000
0.000
0.000
4
0.000
0.000
0.000
5
0.000
0.000
0.000
6
0.000
0.000
0.000
7
0.012
0.001
-0.004
8
0.004
0.010
-0.004
9
-0.001
0.000
0.000
10
-0.008
-0.029
0.010
11
0.022
-0.018
0.010
12
0.001
0.002
0.000
13
-0.030
0.019
-0.012
14
-0.030
-0.019
-0.012
15
0.001
-0.002
0.000
16
0.022
0.018
0.010
17
-0.008
0.028
0.010
18
-0.001
0.000
0.000
19
0.004
-0.009
-0.003
20
0.012
-0.001
-0.004
21
-0.136
-0.014
0.049
22
-0.045
-0.106
0.041
23
0.072
0.325
-0.118
24
-0.240
0.211
-0.114
25
0.345
-0.204
0.143
26
0.345
0.204
0.143
27
-0.237
-0.209
-0.113
28
0.071
-0.322
-0.117
29
-0.043
0.102
0.039
30
-0.132
0.013
0.047
# 82
Frequency
(cm-1)
3195.35000
IR Intesity
(km/mol)
115.50000
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
-0.00900
Diff mu_y
-1.65300
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
0.000
0.000
2
0.000
0.000
0.000
3
0.000
0.000
0.000
4
0.000
0.000
0.000
5
0.000
0.000
0.000
6
0.000
0.002
0.000
7
-0.020
-0.001
0.007
8
-0.008
-0.021
0.008
9
0.000
0.000
0.000
10
-0.009
-0.033
0.012
11
0.026
-0.021
0.012
12
0.001
0.001
0.000
13
0.001
-0.001
0.001
14
-0.002
-0.001
-0.001
15
-0.001
0.001
0.000
16
-0.026
-0.021
-0.012
17
0.009
-0.033
-0.012
18
0.000
0.000
0.000
19
0.008
-0.021
-0.008
20
0.019
-0.001
-0.007
21
0.221
0.020
-0.079
22
0.102
0.231
-0.090
23
0.083
0.377
-0.138
24
-0.281
0.248
-0.134
25
-0.015
0.007
-0.006
26
0.019
0.009
0.008
27
0.282
0.249
0.134
28
-0.083
0.378
0.138
29
-0.100
0.228
0.089
30
-0.218
0.020
0.078
# 83
Frequency
(cm-1)
3195.35200
IR Intesity
(km/mol)
115.51200
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
1.65300
Diff mu_y
-0.00900
Diff mu_z
0.00000
Eigenvectors
#
X
Y
Z
1
0.000
0.000
0.000
2
0.000
0.000
0.000
3
0.000
0.000
0.000
4
0.000
0.000
0.000
5
0.000
0.000
0.000
6
0.000
0.000
0.000
7
0.030
0.002
-0.010
8
0.010
0.026
-0.010
9
-0.001
0.000
0.000
10
-0.002
-0.009
0.003
11
0.010
-0.008
0.004
12
-0.001
-0.001
0.000
13
0.030
-0.019
0.012
14
0.030
0.019
0.012
15
-0.001
0.001
0.000
16
0.010
0.008
0.004
17
-0.002
0.009
0.003
18
-0.001
0.000
0.000
19
0.010
-0.026
-0.010
20
0.030
-0.002
-0.010
21
-0.332
-0.033
0.119
22
-0.124
-0.286
0.111
23
0.025
0.105
-0.038
24
-0.107
0.096
-0.051
25
-0.345
0.203
-0.143
26
-0.345
-0.203
-0.143
27
-0.104
-0.093
-0.050
28
0.024
-0.101
-0.037
29
-0.125
0.289
0.112
30
-0.335
0.033
0.120
# 84
Frequency
(cm-1)
3197.00800
IR Intesity
(km/mol)
6.31000
Symmetry
-
Dipole Derivatives
(Debye)
Diff mu_x
0.00100
Diff mu_y
0.00000
Diff mu_z
0.38600
Eigenvectors
#
X
Y
Z
1
0.000
0.000
0.000
2
0.000
0.000
0.000
3
0.000
0.000
0.000
4
0.000
0.000
0.000
5
0.000
0.000
0.000
6
0.000
0.000
0.000
7
-0.025
-0.001
0.009
8
-0.009
-0.024
0.009
9
0.000
0.000
0.000
10
-0.007
-0.024
0.009
11
0.020
-0.016
0.009
12
0.000
0.000
0.000
13
0.021
-0.014
0.009
14
0.021
0.014
0.009
15
0.000
0.000
0.000
16
0.020
0.016
0.009
17
-0.007
0.024
0.009
18
0.000
0.000
0.000
19
-0.009
0.024
0.009
20
-0.025
0.001
0.009
21
0.282
0.028
-0.101
22
0.114
0.260
-0.101
23
0.061
0.277
-0.101
24
-0.212
0.188
-0.101
25
-0.245
0.144
-0.101
26
-0.245
-0.144
-0.101
27
-0.212
-0.188
-0.101
28
0.061
-0.277
-0.101
29
0.114
-0.260
-0.101
30
0.282
-0.028
-0.101