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

Energy
(eV)

-618.61225

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G


Rotational Constants
(cm-1)

a
0.03218
b
0.01648
c
0.01120

Dipole Moments
(Debye)

mu_x
0.00000
mu_y
0.00000
mu_z
0.04760

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

88.72420

0.00000

A

Infos

# 2

100.11470

1.11870

A

Infos

# 3

134.47920

0.35160

A

Infos

# 4

184.41200

2.71370

A

Infos

# 5

223.58380

0.20400

A

Infos

# 6

308.25360

2.01790

A

Infos

# 7

338.27480

0.86170

A

Infos

# 8

340.81360

0.00000

A

Infos

# 9

372.01590

0.15880

A

Infos

# 10

414.17980

0.08120

A

Infos

# 11

445.80390

0.00000

A

Infos

# 12

477.20870

0.40870

A

Infos

# 13

479.75770

1.04590

A

Infos

# 14

489.99310

0.00000

A

Infos

# 15

494.79790

0.36610

A

Infos

# 16

549.53750

0.74510

A

Infos

# 17

557.67910

0.38600

A

Infos

# 18

589.08070

0.00120

A

Infos

# 19

595.56720

0.08330

A

Infos

# 20

659.46620

0.00000

A

Infos

# 21

702.03230

4.78190

A

Infos

# 22

733.94400

0.00000

A

Infos

# 23

752.12600

2.10010

A

Infos

# 24

836.83340

0.34210

A

Infos

# 25

841.49490

0.73400

A

Infos

# 26

854.93720

0.13540

A

Infos

# 27

868.09970

42.39930

A

Infos

# 28

904.40530

0.00000

A

Infos

# 29

910.00090

5.07790

A

Infos

# 30

915.94680

0.13790

A

Infos

# 31

922.19710

0.29130

A

Infos

# 32

931.66330

0.00840

A

Infos

# 33

957.33440

8.67540

A

Infos

# 34

983.26770

0.03690

A

Infos

# 35

983.70780

0.00000

A

Infos

# 36

1025.09050

3.82680

A

Infos

# 37

1062.94880

0.01060

A

Infos

# 38

1069.95600

0.00000

A

Infos

# 39

1111.79840

3.37400

A

Infos

# 40

1113.63030

0.81620

A

Infos

# 41

1170.01190

0.01910

A

Infos

# 42

1176.47810

0.00000

A

Infos

# 43

1194.80900

4.88360

A

Infos

# 44

1204.57320

0.01870

A

Infos

# 45

1205.37230

0.00000

A

Infos

# 46

1211.11190

0.61380

A

Infos

# 47

1222.56020

0.13790

A

Infos

# 48

1256.18360

0.00000

A

Infos

# 49

1280.25460

0.00000

A

Infos

# 50

1286.78820

0.87290

A

Infos

# 51

1300.73330

0.46080

A

Infos

# 52

1315.34620

0.09670

A

Infos

# 53

1333.30970

28.43460

A

Infos

# 54

1364.29500

10.99560

A

Infos

# 55

1371.66680

0.66870

A

Infos

# 56

1386.76200

0.00000

A

Infos

# 57

1394.90380

0.23860

A

Infos

# 58

1397.32300

0.06170

A

Infos

# 59

1399.14470

2.44810

A

Infos

# 60

1416.14790

0.00000

A

Infos

# 61

1428.85070

2.62220

A

Infos

# 62

1462.28050

20.38610

A

Infos

# 63

1466.88870

0.23210

A

Infos

# 64

1514.51170

0.00000

A

Infos

# 65

1525.50000

4.63770

A

Infos

# 66

1535.31990

0.00000

A

Infos

# 67

1540.56000

7.86520

A

Infos

# 68

1541.89010

0.29170

A

Infos

# 69

1548.13780

3.04760

A

Infos

# 70

1548.23870

3.17850

A

Infos

# 71

1575.59800

3.06600

A

Infos

# 72

1653.69130

0.00180

A

Infos

# 73

1660.23650

20.86690

A

Infos

# 74

1661.20640

0.00000

A

Infos

# 75

2994.12540

19.87310

A

Infos

# 76

2994.22700

0.00000

A

Infos

# 77

2996.33530

41.36580

A

Infos

# 78

2996.60800

56.77170

A

Infos

# 79

3034.56740

18.75220

A

Infos

# 80

3034.66810

25.26510

A

Infos

# 81

3063.57720

0.00000

A

Infos

# 82

3063.66870

73.53560

A

Infos

# 83

3068.57480

77.20860

A

Infos

# 84

3069.09900

45.14740

A

Infos

# 85

3084.75730

73.54700

A

Infos

# 86

3084.99180

40.17920

A

Infos

# 87

3165.16810

37.67140

A

Infos

# 88

3165.29240

0.00000

A

Infos

# 89

3185.70200

79.70060

A

Infos

# 90

3186.42620

0.01520

A

Infos