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

Energy
(eV)

-769.33002

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01696
b
0.01291
c
0.00733

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

60.81090

0.00770

B1

Infos

# 2

82.81840

0.00000

A2

Infos

# 3

128.19690

6.89710

B1

Infos

# 4

159.97720

0.00000

A2

Infos

# 5

221.92370

3.09860

B1

Infos

# 6

247.80850

4.25330

B2

Infos

# 7

269.38520

0.75590

B1

Infos

# 8

286.38190

0.00000

A2

Infos

# 9

340.39440

0.50620

A1

Infos

# 10

383.70700

0.65770

A1

Infos

# 11

398.53950

1.87480

B2

Infos

# 12

419.78890

0.00000

A2

Infos

# 13

427.97770

0.01560

B1

Infos

# 14

458.40270

1.42350

A1

Infos

# 15

477.89310

1.57730

B1

Infos

# 16

503.14930

2.45460

B2

Infos

# 17

508.59530

0.00000

A2

Infos

# 18

542.57740

0.00000

A2

Infos

# 19

553.50810

0.44260

A1

Infos

# 20

566.09150

0.43380

B2

Infos

# 21

589.79840

10.90830

B1

Infos

# 22

610.32720

1.28480

B2

Infos

# 23

648.93130

14.99970

A1

Infos

# 24

649.59120

0.00000

A2

Infos

# 25

702.50630

23.32900

B1

Infos

# 26

711.53810

11.51360

B2

Infos

# 27

766.97780

0.00000

A2

Infos

# 28

767.83440

18.97400

B2

Infos

# 29

773.47530

105.39390

B1

Infos

# 30

782.65340

0.00000

A2

Infos

# 31

785.73520

4.20390

A1

Infos

# 32

807.35000

0.12210

B1

Infos

# 33

854.34350

0.00000

A2

Infos

# 34

873.43860

61.54490

B1

Infos

# 35

889.41360

20.88300

A1

Infos

# 36

919.73230

0.00000

A2

Infos

# 37

945.69170

6.78160

B1

Infos

# 38

948.05590

0.00000

A2

Infos

# 39

954.82440

5.99610

B2

Infos

# 40

979.80070

0.14470

B1

Infos

# 41

996.13460

0.00000

A2

Infos

# 42

1002.44890

31.16930

B2

Infos

# 43

1006.50150

0.01630

B1

Infos

# 44

1010.03330

0.00000

A2

Infos

# 45

1016.09090

0.00000

A2

Infos

# 46

1056.95510

1.28930

A1

Infos

# 47

1084.96040

3.17730

A1

Infos

# 48

1101.06150

2.87360

B2

Infos

# 49

1112.92950

1.33820

A1

Infos

# 50

1131.11840

12.59960

B2

Infos

# 51

1170.79500

0.43940

B2

Infos

# 52

1173.86660

3.18360

A1

Infos

# 53

1198.43650

6.95430

A1

Infos

# 54

1220.21190

98.72940

B2

Infos

# 55

1225.15000

3.57900

A1

Infos

# 56

1251.48180

5.21720

B2

Infos

# 57

1257.52390

6.20010

A1

Infos

# 58

1287.93820

19.09610

B2

Infos

# 59

1292.32230

4.00650

A1

Infos

# 60

1343.72000

94.21730

B2

Infos

# 61

1361.80360

45.66510

A1

Infos

# 62

1384.34720

192.24390

A1

Infos

# 63

1385.87180

1.80840

B2

Infos

# 64

1406.67900

49.55420

A1

Infos

# 65

1439.49770

42.91440

B2

Infos

# 66

1446.58800

47.08320

A1

Infos

# 67

1462.04500

1.07190

B2

Infos

# 68

1464.33750

72.77190

A1

Infos

# 69

1486.64850

21.74260

A1

Infos

# 70

1518.72830

2.05960

B2

Infos

# 71

1535.42540

26.42380

A1

Infos

# 72

1537.23960

4.39160

B2

Infos

# 73

1561.81090

39.35510

B2

Infos

# 74

1584.61380

8.11140

A1

Infos

# 75

1592.62500

186.84970

A1

Infos

# 76

1602.96670

17.96880

B2

Infos

# 77

1646.20530

0.86900

B2

Infos

# 78

1651.86030

20.64540

A1

Infos

# 79

3205.24310

0.04160

B2

Infos

# 80

3208.56620

0.07100

A1

Infos

# 81

3208.76450

0.02570

B2

Infos

# 82

3210.53440

0.36000

B2

Infos

# 83

3219.79410

0.93570

A1

Infos

# 84

3222.13550

1.01940

A1

Infos

# 85

3225.24570

1.02240

B2

Infos

# 86

3226.59430

0.08370

A1

Infos

# 87

3234.42000

0.07160

B2

Infos

# 88

3236.73930

1.50120

A1

Infos

# 89

3252.48820

3.84690

B2

Infos

# 90

3254.13160

3.23500

A1

Infos