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Benzo[e]pyrene++ (C20H12++)
Electronic States :

Energy
(eV)

-768.91973

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01683
b
0.01295
c
0.00732

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

62.84980

0.00340

B1

Infos

# 2

75.11060

0.00000

A2

Infos

# 3

125.40560

10.90310

B1

Infos

# 4

150.76310

0.00000

A2

Infos

# 5

214.76630

3.71160

B1

Infos

# 6

240.05450

15.35310

B2

Infos

# 7

253.80860

0.70580

B1

Infos

# 8

267.03230

0.00000

A2

Infos

# 9

338.09110

0.11040

A1

Infos

# 10

381.51360

17.02870

B2

Infos

# 11

382.80530

0.10330

A1

Infos

# 12

403.16250

0.00000

A2

Infos

# 13

404.04040

3.06410

B1

Infos

# 14

451.16740

4.26430

B1

Infos

# 15

455.47050

4.83990

A1

Infos

# 16

464.56950

0.00000

A2

Infos

# 17

496.09140

0.00000

A2

Infos

# 18

500.38460

0.69660

B2

Infos

# 19

546.46740

3.75890

A1

Infos

# 20

560.16930

3.00340

B2

Infos

# 21

576.17740

9.99390

B1

Infos

# 22

602.49820

0.75570

B2

Infos

# 23

617.67670

0.00000

A2

Infos

# 24

638.56210

24.69660

A1

Infos

# 25

676.83560

23.94270

B1

Infos

# 26

702.07670

41.61880

B2

Infos

# 27

732.27180

0.00000

A2

Infos

# 28

751.65470

99.30240

B2

Infos

# 29

777.37720

93.73890

B1

Infos

# 30

780.89430

12.56020

A1

Infos

# 31

783.76870

0.00000

A2

Infos

# 32

821.23500

2.05220

B1

Infos

# 33

832.65640

0.00000

A2

Infos

# 34

879.09050

83.01540

A1

Infos

# 35

882.18060

0.00000

A2

Infos

# 36

885.91550

54.70410

B1

Infos

# 37

951.39900

24.67190

B2

Infos

# 38

980.74020

5.26930

B1

Infos

# 39

982.23140

0.00000

A2

Infos

# 40

995.21960

0.55030

B1

Infos

# 41

999.39280

117.63910

B2

Infos

# 42

1011.43070

0.00000

A2

Infos

# 43

1026.73280

0.00000

A2

Infos

# 44

1029.62960

0.43170

B1

Infos

# 45

1031.68160

0.00000

A2

Infos

# 46

1040.35130

24.72300

A1

Infos

# 47

1063.93950

3.15020

A1

Infos

# 48

1088.24530

60.37730

B2

Infos

# 49

1115.31810

2.33040

A1

Infos

# 50

1136.76450

10.37780

B2

Infos

# 51

1159.55800

45.18360

A1

Infos

# 52

1167.66870

76.47330

B2

Infos

# 53

1195.77580

169.09410

B2

Infos

# 54

1207.63570

13.43790

A1

Infos

# 55

1233.56700

3.76040

A1

Infos

# 56

1247.39600

87.16020

B2

Infos

# 57

1255.11800

2.94020

A1

Infos

# 58

1283.95670

39.47890

B2

Infos

# 59

1302.84830

39.60180

A1

Infos

# 60

1337.69830

199.80840

B2

Infos

# 61

1377.01030

71.14720

A1

Infos

# 62

1380.43290

21.10940

B2

Infos

# 63

1381.54720

280.56960

A1

Infos

# 64

1422.00490

141.80250

A1

Infos

# 65

1438.39460

79.79620

B2

Infos

# 66

1455.29250

17.94650

A1

Infos

# 67

1465.23380

197.44220

A1

Infos

# 68

1466.02390

1.75440

B2

Infos

# 69

1493.26450

55.97270

A1

Infos

# 70

1522.28300

11.98820

B2

Infos

# 71

1530.97490

52.58050

A1

Infos

# 72

1543.05710

29.78280

B2

Infos

# 73

1559.00950

79.61960

B2

Infos

# 74

1567.69350

33.23870

A1

Infos

# 75

1585.27180

297.99100

A1

Infos

# 76

1596.18200

63.72420

B2

Infos

# 77

1631.82000

27.07460

B2

Infos

# 78

1646.99120

46.28210

A1

Infos

# 79

3210.93250

1.72310

B2

Infos

# 80

3211.58490

4.59610

A1

Infos

# 81

3214.59290

3.53550

B2

Infos

# 82

3220.69560

0.00050

B2

Infos

# 83

3224.13140

14.18510

A1

Infos

# 84

3229.51300

9.78220

A1

Infos

# 85

3232.68940

13.85420

B2

Infos

# 86

3233.72770

0.03150

A1

Infos

# 87

3240.49980

10.21810

B2

Infos

# 88

3241.81290

0.24000

A1

Infos

# 89

3258.16940

2.24740

B2

Infos

# 90

3259.56770

0.28810

A1

Infos