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

Energy
(eV)

-618.61223

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G


Rotational Constants
(cm-1)

a
0.03232
b
0.01646
c
0.01117

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

87.51300

0.14530

AU

Infos

# 2

100.57870

1.12900

BU

Infos

# 3

135.69010

0.00000

BG

Infos

# 4

185.15470

3.02390

BU

Infos

# 5

219.16540

0.00000

AG

Infos

# 6

317.21600

2.36740

BU

Infos

# 7

328.01620

1.19850

AU

Infos

# 8

356.48500

0.00790

AU

Infos

# 9

369.62500

0.00000

AG

Infos

# 10

414.03820

0.00000

AG

Infos

# 11

421.06710

0.00000

BG

Infos

# 12

469.77410

1.01840

BU

Infos

# 13

486.43870

0.00000

AG

Infos

# 14

486.57970

0.00000

BG

Infos

# 15

522.26980

0.64540

AU

Infos

# 16

530.05790

0.00000

BG

Infos

# 17

574.71500

0.55410

BU

Infos

# 18

581.36380

0.00000

AG

Infos

# 19

606.26420

0.00000

AG

Infos

# 20

666.00690

0.01000

AU

Infos

# 21

675.96550

4.19870

BU

Infos

# 22

728.84230

0.00000

BG

Infos

# 23

767.04040

3.55620

BU

Infos

# 24

832.91570

0.00000

AG

Infos

# 25

847.09860

0.00000

BG

Infos

# 26

854.51460

0.68280

BU

Infos

# 27

871.00330

44.77960

BU

Infos

# 28

892.66030

0.94440

AU

Infos

# 29

909.76630

0.00000

AG

Infos

# 30

921.65140

0.00000

AG

Infos

# 31

925.37830

0.00000

BG

Infos

# 32

931.67020

2.18320

BU

Infos

# 33

955.63590

8.14250

AU

Infos

# 34

983.48070

0.00000

AG

Infos

# 35

984.02480

0.53900

AU

Infos

# 36

1025.01850

3.93010

BU

Infos

# 37

1063.07590

0.01040

AU

Infos

# 38

1070.02980

0.00000

BG

Infos

# 39

1110.97030

0.00000

AG

Infos

# 40

1114.56940

4.26900

BU

Infos

# 41

1169.78970

0.00000

AG

Infos

# 42

1176.57630

0.00000

BG

Infos

# 43

1194.94720

4.78180

AU

Infos

# 44

1204.34210

0.03100

AU

Infos

# 45

1205.62620

0.00000

BG

Infos

# 46

1211.02890

0.00000

AG

Infos

# 47

1222.74740

0.15260

AU

Infos

# 48

1255.88810

0.00000

BG

Infos

# 49

1280.02060

0.00000

BG

Infos

# 50

1286.90610

0.87810

AU

Infos

# 51

1301.02850

0.74050

BU

Infos

# 52

1314.86030

0.00000

AG

Infos

# 53

1333.46860

28.36280

BU

Infos

# 54

1364.07260

10.86970

AU

Infos

# 55

1371.47430

0.00000

AG

Infos

# 56

1386.89100

0.00000

BG

Infos

# 57

1395.04770

0.00000

AG

Infos

# 58

1397.22670

0.07230

AU

Infos

# 59

1398.96060

2.98600

BU

Infos

# 60

1416.09490

0.00000

BG

Infos

# 61

1428.74270

2.59020

AU

Infos

# 62

1462.35910

21.33310

BU

Infos

# 63

1466.89210

0.00000

AG

Infos

# 64

1514.56860

0.00000

BG

Infos

# 65

1525.49120

4.49070

AU

Infos

# 66

1535.30080

0.00000

BG

Infos

# 67

1540.50990

0.00000

AG

Infos

# 68

1542.03460

6.67470

BU

Infos

# 69

1548.07450

0.00000

AG

Infos

# 70

1548.29130

7.44550

BU

Infos

# 71

1575.76250

3.05100

AU

Infos

# 72

1653.63860

0.00000

AG

Infos

# 73

1660.18690

20.90750

BU

Infos

# 74

1661.20160

0.00000

BG

Infos

# 75

2994.19340

19.76770

AU

Infos

# 76

2994.33290

0.00000

BG

Infos

# 77

2996.53010

96.71370

BU

Infos

# 78

2996.59260

0.00000

AG

Infos

# 79

3034.57480

44.19430

BU

Infos

# 80

3034.61210

0.00000

AG

Infos

# 81

3063.38970

0.00000

BG

Infos

# 82

3063.39860

73.73590

AU

Infos

# 83

3068.49090

123.23970

BU

Infos

# 84

3068.80320

0.00000

AG

Infos

# 85

3084.90600

113.67620

BU

Infos

# 86

3084.91940

0.00000

AG

Infos

# 87

3164.95210

37.66550

BU

Infos

# 88

3165.07690

0.00000

BG

Infos

# 89

3185.47250

79.71320

AU

Infos

# 90

3186.19370

0.00000

AG

Infos