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Hexahydro(1,2,3,6,7,8)pyrene (C16H16)
Electronic States :

Energy
(eV)

-619.55600

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**


Rotational Constants
(cm-1)

a
0.03232
b
0.01650
c
0.01122

Dipole Moments
(Debye)

mu_x
0.00000
mu_y
0.00000
mu_z
0.03060

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

85.59940

0.00000

A

Infos

# 2

97.32680

1.25260

A

Infos

# 3

129.95050

0.28930

A

Infos

# 4

180.76480

3.79420

A

Infos

# 5

219.82740

0.11570

A

Infos

# 6

302.68680

2.29510

A

Infos

# 7

330.83260

1.09260

A

Infos

# 8

332.55240

0.00000

A

Infos

# 9

365.38530

0.03260

A

Infos

# 10

404.30980

0.07390

A

Infos

# 11

434.37410

0.00000

A

Infos

# 12

466.82020

0.91670

A

Infos

# 13

467.83530

0.41750

A

Infos

# 14

477.95780

0.00000

A

Infos

# 15

483.17540

0.37550

A

Infos

# 16

537.60730

0.67100

A

Infos

# 17

545.08410

0.55840

A

Infos

# 18

575.73180

0.02310

A

Infos

# 19

587.71370

0.05580

A

Infos

# 20

643.54160

0.00000

A

Infos

# 21

690.48590

6.70580

A

Infos

# 22

717.35720

0.00000

A

Infos

# 23

734.71940

2.26840

A

Infos

# 24

817.01930

0.53070

A

Infos

# 25

827.33860

0.20660

A

Infos

# 26

835.63740

0.02640

A

Infos

# 27

844.70060

44.17940

A

Infos

# 28

874.38720

0.00000

A

Infos

# 29

889.70720

0.22370

A

Infos

# 30

890.43020

5.44160

A

Infos

# 31

908.70980

0.30440

A

Infos

# 32

920.07540

0.05820

A

Infos

# 33

938.24390

8.55510

A

Infos

# 34

947.89780

0.00000

A

Infos

# 35

951.56220

0.07420

A

Infos

# 36

998.91330

2.56570

A

Infos

# 37

1046.84530

0.19350

A

Infos

# 38

1049.60680

0.00000

A

Infos

# 39

1078.06190

4.95430

A

Infos

# 40

1080.65120

0.14100

A

Infos

# 41

1142.33930

0.01300

A

Infos

# 42

1154.18110

0.00000

A

Infos

# 43

1166.20160

7.99620

A

Infos

# 44

1170.37540

0.03160

A

Infos

# 45

1171.98110

0.00000

A

Infos

# 46

1188.12570

0.52030

A

Infos

# 47

1198.55260

0.04940

A

Infos

# 48

1222.24290

0.00000

A

Infos

# 49

1253.26620

0.00000

A

Infos

# 50

1255.82810

0.95570

A

Infos

# 51

1265.90320

0.04010

A

Infos

# 52

1285.12920

0.24750

A

Infos

# 53

1296.18070

30.02440

A

Infos

# 54

1331.00890

9.99000

A

Infos

# 55

1340.75440

0.41310

A

Infos

# 56

1362.64960

0.00000

A

Infos

# 57

1372.19540

0.08080

A

Infos

# 58

1375.56570

0.00000

A

Infos

# 59

1378.14860

0.08140

A

Infos

# 60

1379.85860

3.94580

A

Infos

# 61

1392.39180

2.85150

A

Infos

# 62

1431.42440

22.15430

A

Infos

# 63

1434.70920

0.28380

A

Infos

# 64

1473.72740

0.00000

A

Infos

# 65

1476.13960

7.44580

A

Infos

# 66

1488.99190

10.28870

A

Infos

# 67

1490.27200

0.02860

A

Infos

# 68

1496.52220

0.00000

A

Infos

# 69

1499.45260

5.52160

A

Infos

# 70

1499.57210

1.38060

A

Infos

# 71

1554.04300

2.57660

A

Infos

# 72

1639.00470

20.96570

A

Infos

# 73

1639.34710

0.01130

A

Infos

# 74

1642.36850

0.00000

A

Infos

# 75

2987.70070

18.82750

A

Infos

# 76

2987.82410

0.00000

A

Infos

# 77

2989.10850

42.23600

A

Infos

# 78

2989.33350

46.13340

A

Infos

# 79

3020.72870

17.17660

A

Infos

# 80

3020.84290

38.09740

A

Infos

# 81

3053.93070

0.00000

A

Infos

# 82

3054.01920

71.54520

A

Infos

# 83

3057.02730

76.31210

A

Infos

# 84

3057.48170

33.21780

A

Infos

# 85

3066.18210

68.93650

A

Infos

# 86

3066.37310

35.71350

A

Infos

# 87

3143.54420

32.93360

A

Infos

# 88

3143.74730

0.00000

A

Infos

# 89

3161.29450

64.09710

A

Infos

# 90

3161.77280

0.00530

A

Infos