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

Energy
(eV)

-619.53189

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.03231
b
0.01641
c
0.01115

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

86.20310

0.20520

AU

Infos

# 2

99.66420

1.75890

BU

Infos

# 3

133.13090

0.00000

BG

Infos

# 4

186.40450

4.70740

BU

Infos

# 5

213.47280

0.00000

AG

Infos

# 6

305.84430

3.35190

BU

Infos

# 7

318.43880

1.80310

AU

Infos

# 8

345.78170

0.00370

AU

Infos

# 9

360.29480

0.00000

AG

Infos

# 10

400.11620

0.00000

AG

Infos

# 11

409.27500

0.00000

BG

Infos

# 12

450.77160

1.12470

BU

Infos

# 13

467.83760

0.00000

BG

Infos

# 14

473.61150

0.00000

AG

Infos

# 15

504.91650

0.91040

AU

Infos

# 16

520.24500

0.00000

BG

Infos

# 17

555.43860

0.55000

BU

Infos

# 18

569.47800

0.00000

AG

Infos

# 19

593.38610

0.00000

AG

Infos

# 20

654.80550

0.01530

AU

Infos

# 21

665.15610

3.92870

BU

Infos

# 22

710.08080

0.00000

BG

Infos

# 23

749.89930

4.33000

BU

Infos

# 24

822.07070

0.00000

AG

Infos

# 25

823.64810

0.00000

BG

Infos

# 26

833.71240

1.13670

BU

Infos

# 27

852.40270

58.70680

BU

Infos

# 28

858.31320

2.21820

AU

Infos

# 29

889.92800

0.00000

AG

Infos

# 30

890.74460

0.00000

BG

Infos

# 31

911.95180

0.00000

AG

Infos

# 32

921.86070

4.51230

BU

Infos

# 33

942.82670

13.53440

AU

Infos

# 34

952.40840

0.00000

AG

Infos

# 35

953.27190

0.70370

AU

Infos

# 36

998.90870

4.69910

BU

Infos

# 37

1054.01670

0.00000

BG

Infos

# 38

1054.97260

0.34930

AU

Infos

# 39

1079.24510

0.00000

AG

Infos

# 40

1083.21300

4.07470

BU

Infos

# 41

1135.98380

0.00000

AG

Infos

# 42

1155.37960

0.00000

BG

Infos

# 43

1156.54600

7.04290

AU

Infos

# 44

1164.59790

4.22080

AU

Infos

# 45

1166.00790

0.00000

BG

Infos

# 46

1195.23030

0.00000

AG

Infos

# 47

1200.12260

0.09920

AU

Infos

# 48

1214.51560

0.00000

BG

Infos

# 49

1252.08800

0.00000

BG

Infos

# 50

1260.45450

1.13040

BU

Infos

# 51

1262.78630

1.54960

AU

Infos

# 52

1277.25380

0.00000

AG

Infos

# 53

1289.75530

27.22320

BU

Infos

# 54

1336.96210

8.08040

AU

Infos

# 55

1341.19390

0.00000

AG

Infos

# 56

1363.31080

0.00000

BG

Infos

# 57

1373.81000

0.01130

AU

Infos

# 58

1374.94490

0.00000

BG

Infos

# 59

1379.65080

9.52400

BU

Infos

# 60

1399.41060

1.89720

AU

Infos

# 61

1401.41960

0.00000

AG

Infos

# 62

1439.99650

0.00000

AG

Infos

# 63

1442.16650

22.03110

BU

Infos

# 64

1471.91870

0.00000

BG

Infos

# 65

1472.96250

9.85870

AU

Infos

# 66

1483.52630

0.00000

AG

Infos

# 67

1484.89290

12.37960

BU

Infos

# 68

1496.97230

0.00000

AG

Infos

# 69

1497.01880

12.31240

BU

Infos

# 70

1503.70170

0.00000

BG

Infos

# 71

1564.08810

1.76450

AU

Infos

# 72

1644.45380

17.61930

BU

Infos

# 73

1652.09070

0.00000

AG

Infos

# 74

1654.31930

0.00000

BG

Infos

# 75

3021.09320

23.17360

AU

Infos

# 76

3021.15590

0.00000

BG

Infos

# 77

3022.40560

85.09740

BU

Infos

# 78

3022.60010

0.00000

AG

Infos

# 79

3051.28380

65.50490

BU

Infos

# 80

3051.43200

0.00000

AG

Infos

# 81

3087.43800

0.00000

BG

Infos

# 82

3087.53580

62.43010

AU

Infos

# 83

3089.50760

98.08330

BU

Infos

# 84

3089.83110

0.00000

AG

Infos

# 85

3103.16210

93.40990

BU

Infos

# 86

3103.19180

0.00000

AG

Infos

# 87

3167.59040

26.49170

BU

Infos

# 88

3167.76680

0.00000

BG

Infos

# 89

3185.98460

47.08310

AU

Infos

# 90

3186.39040

0.00000

AG

Infos