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

Energy
(eV)

-769.59673

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01681
b
0.01285
c
0.00728

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

56.50140

0.01480

B1

Infos

# 2

85.55320

0.00000

A2

Infos

# 3

132.08440

2.39030

B1

Infos

# 4

151.43880

0.00000

A2

Infos

# 5

204.57590

1.42710

B1

Infos

# 6

253.77770

0.78640

B2

Infos

# 7

283.29730

2.05490

B1

Infos

# 8

286.90900

0.00000

A2

Infos

# 9

337.14270

13.13400

A1

Infos

# 10

382.06180

8.35910

A1

Infos

# 11

401.35820

0.68240

B2

Infos

# 12

413.74930

0.00000

A2

Infos

# 13

435.04560

2.02620

B1

Infos

# 14

458.03880

0.92260

A1

Infos

# 15

500.34490

4.52850

B1

Infos

# 16

505.50590

9.18110

B2

Infos

# 17

531.11880

0.00000

A2

Infos

# 18

551.98670

1.48460

A1

Infos

# 19

558.59800

8.27210

B2

Infos

# 20

578.05030

0.00000

A2

Infos

# 21

580.34460

4.30240

B1

Infos

# 22

611.18060

0.96960

B2

Infos

# 23

648.91550

3.09970

A1

Infos

# 24

650.88850

0.00000

A2

Infos

# 25

684.53460

86.33360

B1

Infos

# 26

691.27040

0.00000

A2

Infos

# 27

707.62360

25.49070

B2

Infos

# 28

726.16570

47.51250

B1

Infos

# 29

743.04810

0.00000

A2

Infos

# 30

744.92660

62.34010

B1

Infos

# 31

767.98260

16.95740

B2

Infos

# 32

778.12680

2.02610

B1

Infos

# 33

781.15390

1.31060

A1

Infos

# 34

793.10890

0.00000

A2

Infos

# 35

828.12150

0.00000

A2

Infos

# 36

830.03030

78.07560

B1

Infos

# 37

882.34540

11.64180

A1

Infos

# 38

896.93730

0.00000

A2

Infos

# 39

924.72030

0.79800

B1

Infos

# 40

928.18510

0.00000

A2

Infos

# 41

934.46450

0.84510

B1

Infos

# 42

942.82760

0.00000

A2

Infos

# 43

946.67900

35.27400

B2

Infos

# 44

977.02140

158.14620

B2

Infos

# 45

1026.26540

0.00000

A2

Infos

# 46

1044.47810

53.15410

A1

Infos

# 47

1068.53230

7.12800

A1

Infos

# 48

1079.90890

48.78810

B2

Infos

# 49

1099.94730

0.66770

A1

Infos

# 50

1113.44020

4.17940

B2

Infos

# 51

1144.80850

22.51690

B2

Infos

# 52

1150.67350

47.72710

A1

Infos

# 53

1169.80390

21.53590

A1

Infos

# 54

1193.59690

1.61930

A1

Infos

# 55

1200.56390

51.20690

B2

Infos

# 56

1231.19910

5.53650

B2

Infos

# 57

1239.40710

4.14130

A1

Infos

# 58

1265.44580

51.52780

B2

Infos

# 59

1270.37930

7.55690

A1

Infos

# 60

1314.43910

167.12780

B2

Infos

# 61

1327.57240

276.03320

A1

Infos

# 62

1351.53000

359.73870

A1

Infos

# 63

1372.76660

4.17220

B2

Infos

# 64

1385.91870

2.57280

A1

Infos

# 65

1406.50820

29.05110

B2

Infos

# 66

1411.26170

39.30910

A1

Infos

# 67

1431.62330

19.46490

A1

Infos

# 68

1444.52110

5.02970

B2

Infos

# 69

1475.85670

12.53980

A1

Infos

# 70

1495.28040

116.75080

B2

Infos

# 71

1515.01000

109.25810

B2

Infos

# 72

1518.29680

0.06400

A1

Infos

# 73

1529.88150

11.61230

B2

Infos

# 74

1571.36470

11.11970

A1

Infos

# 75

1574.92320

190.70730

B2

Infos

# 76

1598.40820

83.27990

A1

Infos

# 77

1617.73330

2.15900

B2

Infos

# 78

1640.05610

19.74940

A1

Infos

# 79

3142.53970

102.38000

B2

Infos

# 80

3143.61030

0.09030

A1

Infos

# 81

3147.66930

2.09710

B2

Infos

# 82

3156.65450

19.93330

B2

Infos

# 83

3168.42270

4.32570

A1

Infos

# 84

3173.18580

74.73420

B2

Infos

# 85

3175.07120

123.98370

A1

Infos

# 86

3177.33010

0.03440

A1

Infos

# 87

3196.85970

0.05050

B2

Infos

# 88

3200.56860

10.67740

A1

Infos

# 89

3218.81120

43.43610

B2

Infos

# 90

3221.47460

43.39400

A1

Infos