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

Energy
(eV)

-619.44035

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM


Rotational Constants
(cm-1)

a
0.03218
b
0.01643
c
0.01117

Dipole Moments
(Debye)

mu_x
0.00000
mu_y
0.00000
mu_z
0.04430

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

86.20520

0.00000

A

Infos

# 2

97.45940

1.44000

A

Infos

# 3

130.49230

0.37310

A

Infos

# 4

182.54890

3.72450

A

Infos

# 5

219.13310

0.15160

A

Infos

# 6

302.69340

2.37730

A

Infos

# 7

330.67710

1.33080

A

Infos

# 8

331.86260

0.00000

A

Infos

# 9

364.41670

0.02870

A

Infos

# 10

403.53810

0.03420

A

Infos

# 11

434.28460

0.00000

A

Infos

# 12

466.06510

0.38100

A

Infos

# 13

466.51850

1.13090

A

Infos

# 14

476.49380

0.00000

A

Infos

# 15

482.91430

0.31640

A

Infos

# 16

537.01040

0.34140

A

Infos

# 17

544.22580

0.62040

A

Infos

# 18

575.37080

0.08130

A

Infos

# 19

587.78280

0.02380

A

Infos

# 20

636.85180

0.00000

A

Infos

# 21

688.57750

6.75290

A

Infos

# 22

715.56870

0.00000

A

Infos

# 23

732.41490

2.23100

A

Infos

# 24

809.40970

0.38030

A

Infos

# 25

813.46550

0.56900

A

Infos

# 26

833.92020

0.05200

A

Infos

# 27

840.25750

52.17730

A

Infos

# 28

872.55190

0.00000

A

Infos

# 29

887.31420

0.23510

A

Infos

# 30

890.54060

4.56870

A

Infos

# 31

909.67430

0.30950

A

Infos

# 32

920.98710

0.10790

A

Infos

# 33

937.82730

8.60270

A

Infos

# 34

947.44680

0.00000

A

Infos

# 35

949.14440

0.03950

A

Infos

# 36

998.61360

2.32820

A

Infos

# 37

1048.47620

0.39590

A

Infos

# 38

1049.60920

0.00000

A

Infos

# 39

1077.06660

5.23830

A

Infos

# 40

1081.03870

0.01900

A

Infos

# 41

1142.62350

0.01190

A

Infos

# 42

1150.89530

0.00000

A

Infos

# 43

1165.18230

2.25580

A

Infos

# 44

1167.04350

0.00000

A

Infos

# 45

1169.25130

6.98850

A

Infos

# 46

1189.88070

0.45810

A

Infos

# 47

1199.91710

0.13490

A

Infos

# 48

1219.38020

0.00000

A

Infos

# 49

1252.46090

0.00000

A

Infos

# 50

1258.01830

0.57390

A

Infos

# 51

1263.23260

0.02910

A

Infos

# 52

1280.42490

0.54470

A

Infos

# 53

1290.90260

29.99120

A

Infos

# 54

1332.32840

7.12060

A

Infos

# 55

1340.57940

0.26160

A

Infos

# 56

1361.36090

0.00000

A

Infos

# 57

1371.06980

0.33590

A

Infos

# 58

1373.34790

0.00000

A

Infos

# 59

1380.73460

5.38170

A

Infos

# 60

1387.50440

0.03930

A

Infos

# 61

1395.17360

3.11420

A

Infos

# 62

1432.48370

20.85960

A

Infos

# 63

1436.39090

0.26280

A

Infos

# 64

1471.69650

0.00000

A

Infos

# 65

1473.54570

6.92420

A

Infos

# 66

1486.16100

9.55780

A

Infos

# 67

1487.02680

0.02530

A

Infos

# 68

1497.47050

0.00000

A

Infos

# 69

1497.93160

5.26510

A

Infos

# 70

1497.99020

1.62550

A

Infos

# 71

1559.49790

1.47380

A

Infos

# 72

1640.16040

18.46340

A

Infos

# 73

1644.93760

0.00000

A

Infos

# 74

1645.17560

0.02490

A

Infos

# 75

2999.03050

20.48440

A

Infos

# 76

2999.37010

0.00000

A

Infos

# 77

3000.85050

44.78200

A

Infos

# 78

3000.99350

40.61310

A

Infos

# 79

3031.82580

21.04160

A

Infos

# 80

3031.95520

36.43970

A

Infos

# 81

3065.67850

0.00000

A

Infos

# 82

3065.69860

69.72390

A

Infos

# 83

3068.17340

71.10260

A

Infos

# 84

3068.52500

27.24950

A

Infos

# 85

3078.69140

64.67670

A

Infos

# 86

3078.83830

28.04110

A

Infos

# 87

3159.80520

31.12950

A

Infos

# 88

3159.99210

0.00000

A

Infos

# 89

3176.83780

57.09500

A

Infos

# 90

3177.25600

0.00200

A

Infos