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

Energy
(eV)

-619.44033

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM


Rotational Constants
(cm-1)

a
0.03231
b
0.01641
c
0.01115

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

84.97560

0.14620

AU

Infos

# 2

97.86360

1.45370

BU

Infos

# 3

131.93720

0.00000

BG

Infos

# 4

183.31750

4.06030

BU

Infos

# 5

214.85900

0.00000

AG

Infos

# 6

311.65870

2.39300

BU

Infos

# 7

320.51450

1.66650

AU

Infos

# 8

346.76990

0.06000

AU

Infos

# 9

361.82940

0.00000

AG

Infos

# 10

403.52420

0.00000

AG

Infos

# 11

411.27980

0.00000

BG

Infos

# 12

457.04800

1.12490

BU

Infos

# 13

473.39430

0.00000

BG

Infos

# 14

474.31820

0.00000

AG

Infos

# 15

506.51660

0.75750

AU

Infos

# 16

519.85770

0.00000

BG

Infos

# 17

561.71100

0.40640

BU

Infos

# 18

572.56190

0.00000

AG

Infos

# 19

592.88820

0.00000

AG

Infos

# 20

643.25180

0.07720

AU

Infos

# 21

663.44400

5.17810

BU

Infos

# 22

710.77770

0.00000

BG

Infos

# 23

748.39170

4.96170

BU

Infos

# 24

806.75120

0.00000

AG

Infos

# 25

818.70390

0.00000

BG

Infos

# 26

832.99450

3.74480

BU

Infos

# 27

843.74370

50.59270

BU

Infos

# 28

864.04170

0.77260

AU

Infos

# 29

889.67110

0.00000

AG

Infos

# 30

893.00560

0.00000

BG

Infos

# 31

909.72700

0.00000

AG

Infos

# 32

921.10870

2.13700

BU

Infos

# 33

937.25140

8.00470

AU

Infos

# 34

947.96140

0.56520

AU

Infos

# 35

949.53960

0.00000

AG

Infos

# 36

998.55060

2.44430

BU

Infos

# 37

1048.56640

0.38760

AU

Infos

# 38

1049.66290

0.00000

BG

Infos

# 39

1076.92160

0.00000

AG

Infos

# 40

1081.49890

4.93040

BU

Infos

# 41

1142.39140

0.00000

AG

Infos

# 42

1151.47700

0.00000

BG

Infos

# 43

1164.94830

1.69410

AU

Infos

# 44

1167.22930

0.00000

BG

Infos

# 45

1169.17320

7.42650

AU

Infos

# 46

1189.87390

0.00000

AG

Infos

# 47

1200.16850

0.14020

AU

Infos

# 48

1219.04990

0.00000

BG

Infos

# 49

1252.30180

0.00000

BG

Infos

# 50

1258.11830

0.57320

AU

Infos

# 51

1263.41600

0.76090

BU

Infos

# 52

1279.90130

0.00000

AG

Infos

# 53

1291.31760

29.65630

BU

Infos

# 54

1332.18080

6.97160

AU

Infos

# 55

1340.45010

0.00000

AG

Infos

# 56

1361.41100

0.00000

BG

Infos

# 57

1370.96310

0.27880

AU

Infos

# 58

1373.40130

0.00000

BG

Infos

# 59

1380.47210

5.78970

BU

Infos

# 60

1387.67290

0.00000

AG

Infos

# 61

1395.09910

3.07700

AU

Infos

# 62

1432.63110

21.78110

BU

Infos

# 63

1436.37860

0.00000

AG

Infos

# 64

1471.78400

0.00000

BG

Infos

# 65

1473.62910

6.87890

AU

Infos

# 66

1486.17710

0.00000

AG

Infos

# 67

1487.22830

8.76510

BU

Infos

# 68

1497.46100

0.00000

BG

Infos

# 69

1497.94660

0.00000

AG

Infos

# 70

1498.01620

7.28730

BU

Infos

# 71

1559.67240

1.47550

AU

Infos

# 72

1640.08970

18.51270

BU

Infos

# 73

1644.93410

0.00000

BG

Infos

# 74

1645.13090

0.00000

AG

Infos

# 75

2999.24180

0.00000

BG

Infos

# 76

2999.27160

20.74710

AU

Infos

# 77

3000.89640

84.47000

BU

Infos

# 78

3001.05750

0.00000

AG

Infos

# 79

3031.79300

58.07290

BU

Infos

# 80

3031.86360

0.00000

AG

Infos

# 81

3065.45420

0.00000

BG

Infos

# 82

3065.48350

69.45240

AU

Infos

# 83

3068.01090

98.35940

BU

Infos

# 84

3068.30120

0.00000

AG

Infos

# 85

3078.74550

93.26470

BU

Infos

# 86

3078.81000

0.00000

AG

Infos

# 87

3159.55790

31.14560

BU

Infos

# 88

3159.74470

0.00000

BG

Infos

# 89

3176.58340

57.14160

AU

Infos

# 90

3176.99960

0.00000

AG

Infos