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

Energy
(eV)

-619.53188

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.03218
b
0.01643
c
0.01117

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

87.16110

0.00000

A2

Infos

# 2

99.13200

1.74300

A1

Infos

# 3

131.32920

0.51710

B1

Infos

# 4

185.66470

4.37730

A1

Infos

# 5

217.60450

0.22520

B2

Infos

# 6

298.06420

2.92350

A1

Infos

# 7

325.68720

1.25210

B1

Infos

# 8

333.15640

0.00000

A2

Infos

# 9

359.76340

0.19860

B2

Infos

# 10

400.48950

0.11750

A1

Infos

# 11

431.94950

0.00000

A2

Infos

# 12

465.93030

1.35360

B2

Infos

# 13

466.24250

0.70190

B1

Infos

# 14

469.58130

0.00000

A2

Infos

# 15

477.34860

0.31280

B2

Infos

# 16

532.53030

0.75610

A1

Infos

# 17

543.68970

0.43800

B1

Infos

# 18

569.34650

0.00430

B2

Infos

# 19

589.83950

0.02200

A1

Infos

# 20

647.18940

0.00000

A2

Infos

# 21

690.56120

4.58990

A1

Infos

# 22

715.12550

0.00000

A2

Infos

# 23

732.98610

2.73760

B2

Infos

# 24

817.57120

1.31470

B1

Infos

# 25

823.08610

0.38440

B2

Infos

# 26

834.21610

0.28610

B2

Infos

# 27

849.29370

55.06350

A1

Infos

# 28

865.50350

0.00000

A2

Infos

# 29

887.11990

0.91610

B1

Infos

# 30

890.72510

7.57640

A1

Infos

# 31

911.83220

1.45570

A1

Infos

# 32

921.66490

0.03290

B2

Infos

# 33

942.87360

14.09240

B1

Infos

# 34

951.59100

0.00000

B2

Infos

# 35

952.42350

0.00000

A2

Infos

# 36

998.68850

4.58410

B2

Infos

# 37

1053.77310

0.00000

A2

Infos

# 38

1054.74760

0.35940

B1

Infos

# 39

1079.11320

3.33490

B2

Infos

# 40

1082.50070

0.66740

A1

Infos

# 41

1136.13330

0.16270

A1

Infos

# 42

1154.17310

0.00000

A2

Infos

# 43

1156.36460

7.53780

B1

Infos

# 44

1164.77690

3.79860

B1

Infos

# 45

1166.38270

0.00000

A2

Infos

# 46

1195.22150

0.72780

A1

Infos

# 47

1199.63940

0.11890

B1

Infos

# 48

1214.82280

0.00000

A2

Infos

# 49

1252.10010

0.00000

A2

Infos

# 50

1260.21900

0.12260

B2

Infos

# 51

1262.58930

1.54770

B1

Infos

# 52

1277.54480

0.51730

A1

Infos

# 53

1289.11380

27.08620

B2

Infos

# 54

1336.81270

8.11490

B1

Infos

# 55

1341.22900

0.86560

A1

Infos

# 56

1363.00570

0.00000

A2

Infos

# 57

1373.41160

0.01590

B1

Infos

# 58

1374.00260

0.00000

A2

Infos

# 59

1379.82670

8.28760

B2

Infos

# 60

1399.34960

1.91160

B1

Infos

# 61

1401.25440

0.24720

A1

Infos

# 62

1439.82400

0.46000

A1

Infos

# 63

1441.93690

21.08870

B2

Infos

# 64

1471.79500

0.00000

A2

Infos

# 65

1473.03760

9.91820

B1

Infos

# 66

1483.53270

13.79450

A1

Infos

# 67

1484.73080

0.10590

B2

Infos

# 68

1496.66870

9.28230

B2

Infos

# 69

1496.83230

2.20800

A1

Infos

# 70

1503.65170

0.00000

A2

Infos

# 71

1563.69680

1.75660

B1

Infos

# 72

1644.35290

17.48270

B2

Infos

# 73

1651.91940

0.01470

A1

Infos

# 74

1654.21100

0.00000

A2

Infos

# 75

3020.51770

22.79770

B1

Infos

# 76

3020.70530

0.00000

A2

Infos

# 77

3021.92160

47.34940

B2

Infos

# 78

3022.13030

38.77560

A1

Infos

# 79

3051.06540

36.68840

B2

Infos

# 80

3051.29370

28.36550

A1

Infos

# 81

3087.60090

0.00000

A2

Infos

# 82

3087.80800

62.63600

B1

Infos

# 83

3089.60880

73.84230

B2

Infos

# 84

3090.11580

24.33720

A1

Infos

# 85

3102.95670

47.87770

B2

Infos

# 86

3103.16060

44.89580

A1

Infos

# 87

3167.82430

26.48600

B2

Infos

# 88

3167.99830

0.00000

A2

Infos

# 89

3186.24080

47.11220

B1

Infos

# 90

3186.65140

0.00040

A1

Infos