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Terrylene+ (C30H16+)
Electronic States :

Energy
(eV)

-1152.96153

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01381
b
0.00322
c
0.00261

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

29.77460

0.00000

AU

Infos

# 2

37.07210

0.68630

B3U

Infos

# 3

58.13460

0.00000

B1G

Infos

# 4

113.09820

0.00000

B2G

Infos

# 5

134.76530

0.27420

B3U

Infos

# 6

147.49150

0.49900

B2U

Infos

# 7

173.83650

0.00000

B2G

Infos

# 8

178.68090

11.60580

B3U

Infos

# 9

213.33690

0.00000

AU

Infos

# 10

228.01650

0.00000

B1G

Infos

# 11

247.06520

0.00000

AG

Infos

# 12

268.89360

2.49260

B3U

Infos

# 13

273.91070

0.00000

B3G

Infos

# 14

302.36180

0.00000

AU

Infos

# 15

349.64260

0.00000

B2G

Infos

# 16

390.30900

0.01140

B2U

Infos

# 17

394.59140

0.00000

B3G

Infos

# 18

428.39910

0.00000

B1G

Infos

# 19

429.06390

0.00080

B1U

Infos

# 20

442.37780

0.00000

AG

Infos

# 21

463.86620

2.36610

B3U

Infos

# 22

464.95520

0.00000

B2G

Infos

# 23

476.50630

15.37750

B1U

Infos

# 24

489.30490

0.00000

AU

Infos

# 25

489.86440

0.00000

B2G

Infos

# 26

526.88770

5.77020

B1U

Infos

# 27

527.26910

2.33320

B2U

Infos

# 28

542.12200

0.00000

B3G

Infos

# 29

543.54560

0.00000

AG

Infos

# 30

558.74450

0.00000

B3G

Infos

# 31

569.41780

6.10390

B3U

Infos

# 32

574.71020

0.00000

B1G

Infos

# 33

585.89510

0.00000

AG

Infos

# 34

628.97120

0.00640

B2U

Infos

# 35

631.60290

0.00000

B2G

Infos

# 36

638.18910

0.00000

AU

Infos

# 37

654.63780

0.00000

B1G

Infos

# 38

676.99140

2.65640

B1U

Infos

# 39

710.31150

0.00000

AU

Infos

# 40

728.51950

34.27950

B3U

Infos

# 41

731.15840

0.00000

B3G

Infos

# 42

775.81400

0.00000

B2G

Infos

# 43

778.86860

49.93960

B3U

Infos

# 44

790.42450

0.00000

B1G

Infos

# 45

792.62370

7.41210

B1U

Infos

# 46

798.78760

0.00000

AU

Infos

# 47

802.66280

0.00000

AG

Infos

# 48

809.62330

0.60200

B1U

Infos

# 49

831.15020

0.00000

AG

Infos

# 50

831.50080

0.00000

B2G

Infos

# 51

835.80730

1.74460

B2U

Infos

# 52

844.71570

174.66140

B3U

Infos

# 53

858.20690

0.00000

B1G

Infos

# 54

926.82330

0.00000

AU

Infos

# 55

927.89520

0.00000

B1G

Infos

# 56

939.02710

0.00000

B2G

Infos

# 57

939.04760

3.55120

B3U

Infos

# 58

945.14570

1.22060

B1U

Infos

# 59

957.83890

0.00000

B3G

Infos

# 60

958.68550

1.68910

B3U

Infos

# 61

972.92710

0.00000

B2G

Infos

# 62

987.24280

0.00000

AU

Infos

# 63

996.48970

0.00000

B2G

Infos

# 64

1001.62520

0.00000

B1G

Infos

# 65

1003.46430

0.00000

AU

Infos

# 66

1009.36190

0.55380

B3U

Infos

# 67

1010.39380

0.00000

B2G

Infos

# 68

1035.01770

5.91870

B2U

Infos

# 69

1068.25480

0.00000

AG

Infos

# 70

1078.54510

0.00000

B3G

Infos

# 71

1098.88330

4.06300

B2U

Infos

# 72

1124.11480

1.73090

B1U

Infos

# 73

1124.26490

0.00000

AG

Infos

# 74

1151.62800

0.00000

B3G

Infos

# 75

1168.15140

9.34590

B2U

Infos

# 76

1185.96790

2.11790

B1U

Infos

# 77

1186.54350

0.00000

AG

Infos

# 78

1189.41980

0.00000

B3G

Infos

# 79

1212.36800

0.00000

B3G

Infos

# 80

1216.60140

0.01530

B2U

Infos

# 81

1237.94060

2.82120

B1U

Infos

# 82

1245.51660

98.15900

B2U

Infos

# 83

1253.00890

0.00000

AG

Infos

# 84

1254.16610

0.00000

B3G

Infos

# 85

1257.90910

3.58000

B2U

Infos

# 86

1313.46760

0.00000

AG

Infos

# 87

1319.00820

333.26890

B1U

Infos

# 88

1333.15950

67.98760

B2U

Infos

# 89

1341.32830

0.00000

AG

Infos

# 90

1350.75660

0.00000

B3G

Infos

# 91

1373.45290

23.29320

B2U

Infos

# 92

1393.86760

0.00000

AG

Infos

# 93

1402.59270

0.00000

B3G

Infos

# 94

1404.05980

251.07130

B1U

Infos

# 95

1407.82990

89.56700

B1U

Infos

# 96

1414.84200

0.10910

B2U

Infos

# 97

1417.37380

0.00000

AG

Infos

# 98

1435.18140

2.97190

B1U

Infos

# 99

1460.32650

0.00000

AG

Infos

# 100

1475.65650

0.00000

B3G

Infos

# 101

1480.08600

0.00000

AG

Infos

# 102

1495.50880

0.00000

B3G

Infos

# 103

1496.03040

0.00930

B2U

Infos

# 104

1496.14800

9.57060

B1U

Infos

# 105

1536.17680

3.96310

B2U

Infos

# 106

1541.98030

0.00000

B3G

Infos

# 107

1582.37940

122.73390

B1U

Infos

# 108

1590.63840

2.57960

B2U

Infos

# 109

1605.31130

102.88920

B1U

Infos

# 110

1606.71290

0.00000

AG

Infos

# 111

1607.57240

262.46040

B1U

Infos

# 112

1610.29070

0.00000

B3G

Infos

# 113

1613.45110

0.00000

AG

Infos

# 114

1637.50870

0.00000

AG

Infos

# 115

1637.91820

0.00000

B3G

Infos

# 116

1640.50610

6.18470

B2U

Infos

# 117

3203.14600

0.00000

B3G

Infos

# 118

3203.20200

0.08220

B2U

Infos

# 119

3205.35200

1.83540

B1U

Infos

# 120

3205.50090

0.00000

AG

Infos

# 121

3218.92700

0.00000

B3G

Infos

# 122

3219.13920

19.05770

B1U

Infos

# 123

3219.89750

1.88590

B2U

Infos

# 124

3220.53420

0.00000

AG

Infos

# 125

3227.45370

0.00000

B3G

Infos

# 126

3227.50300

2.24980

B1U

Infos

# 127

3233.29180

2.56630

B2U

Infos

# 128

3233.48540

0.00000

AG

Infos

# 129

3245.54030

0.00000

B3G

Infos

# 130

3246.10830

2.81530

B1U

Infos

# 131

3253.33610

11.38670

B2U

Infos

# 132

3254.29350

0.00000

AG

Infos