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

Energy
(eV)

-619.55598

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**


Rotational Constants
(cm-1)

a
0.03245
b
0.01648
c
0.01119

Dipole Moments
(Debye)

mu_x
0.00000
mu_y
0.00000
mu_z
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

84.21570

0.11460

A

Infos

# 2

97.72130

1.26240

A

Infos

# 3

131.54670

0.00000

A

Infos

# 4

181.60110

4.10640

A

Infos

# 5

215.52790

0.00000

A

Infos

# 6

311.75970

2.34500

A

Infos

# 7

320.79370

1.33140

A

Infos

# 8

347.25380

0.05010

A

Infos

# 9

362.76750

0.00000

A

Infos

# 10

404.28400

0.00000

A

Infos

# 11

411.84110

0.00000

A

Infos

# 12

458.22760

1.00680

A

Infos

# 13

473.29100

0.00000

A

Infos

# 14

475.05290

0.00000

A

Infos

# 15

507.87650

0.78790

A

Infos

# 16

520.70570

0.00000

A

Infos

# 17

562.39410

0.56540

A

Infos

# 18

572.54580

0.00000

A

Infos

# 19

593.28370

0.00000

A

Infos

# 20

649.80360

0.05470

A

Infos

# 21

665.20950

5.52250

A

Infos

# 22

712.39990

0.00000

A

Infos

# 23

749.62090

4.27270

A

Infos

# 24

822.49480

0.00000

A

Infos

# 25

823.98230

0.00000

A

Infos

# 26

834.50610

1.59980

A

Infos

# 27

847.92720

45.47870

A

Infos

# 28

865.42560

0.77250

A

Infos

# 29

889.79210

0.00000

A

Infos

# 30

895.68340

0.00000

A

Infos

# 31

908.81900

0.00000

A

Infos

# 32

920.09250

2.45230

A

Infos

# 33

937.47210

7.80420

A

Infos

# 34

948.39260

0.79640

A

Infos

# 35

951.91930

0.00000

A

Infos

# 36

998.76250

2.69740

A

Infos

# 37

1046.95340

0.19240

A

Infos

# 38

1049.64340

0.00000

A

Infos

# 39

1077.46310

0.00000

A

Infos

# 40

1081.29980

5.04500

A

Infos

# 41

1142.13460

0.00000

A

Infos

# 42

1154.54060

0.00000

A

Infos

# 43

1166.31570

7.91770

A

Infos

# 44

1170.14010

0.02560

A

Infos

# 45

1172.21640

0.00000

A

Infos

# 46

1188.12010

0.00000

A

Infos

# 47

1198.79450

0.05700

A

Infos

# 48

1221.89980

0.00000

A

Infos

# 49

1253.10230

0.00000

A

Infos

# 50

1255.94100

0.96300

A

Infos

# 51

1266.07350

0.66340

A

Infos

# 52

1284.68920

0.00000

A

Infos

# 53

1296.53830

29.83440

A

Infos

# 54

1330.87360

9.90390

A

Infos

# 55

1340.62880

0.00000

A

Infos

# 56

1362.64730

0.00000

A

Infos

# 57

1372.10420

0.06900

A

Infos

# 58

1375.63330

0.00000

A

Infos

# 59

1378.28810

0.00000

A

Infos

# 60

1379.60760

4.36920

A

Infos

# 61

1392.32430

2.82670

A

Infos

# 62

1431.50670

23.07950

A

Infos

# 63

1434.73200

0.00000

A

Infos

# 64

1473.74800

0.00000

A

Infos

# 65

1476.19120

7.30080

A

Infos

# 66

1488.98320

0.00000

A

Infos

# 67

1490.38600

9.45520

A

Infos

# 68

1496.52990

0.00000

A

Infos

# 69

1499.52990

0.00000

A

Infos

# 70

1499.54940

7.30030

A

Infos

# 71

1554.19830

2.56910

A

Infos

# 72

1638.96680

21.06200

A

Infos

# 73

1639.26410

0.00000

A

Infos

# 74

1642.38140

0.00000

A

Infos

# 75

2987.80900

18.83870

A

Infos

# 76

2987.95850

0.00000

A

Infos

# 77

2989.30850

86.95020

A

Infos

# 78

2989.38850

0.00020

A

Infos

# 79

3020.78500

55.71870

A

Infos

# 80

3020.80640

0.00130

A

Infos

# 81

3053.75020

71.59110

A

Infos

# 82

3053.77570

0.00090

A

Infos

# 83

3056.93810

110.10330

A

Infos

# 84

3057.19670

0.00000

A

Infos

# 85

3066.31150

104.75180

A

Infos

# 86

3066.33090

0.00170

A

Infos

# 87

3143.35070

32.92220

A

Infos

# 88

3143.55450

0.00000

A

Infos

# 89

3161.08760

64.07860

A

Infos

# 90

3161.56300

0.00000

A

Infos