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Benzo[e]pyrene (C20H12)
Electronic States :

Energy
(eV)

-769.58589

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01706
b
0.01282
c
0.00732

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

56.18000

0.01180

B1

Infos

# 2

86.69430

0.00000

A2

Infos

# 3

131.19750

4.12800

B1

Infos

# 4

167.94500

0.00000

A2

Infos

# 5

228.21710

2.66750

B1

Infos

# 6

254.33380

0.27090

B2

Infos

# 7

285.05220

0.85160

B1

Infos

# 8

297.70220

0.00000

A2

Infos

# 9

341.39860

0.28100

A1

Infos

# 10

383.89990

0.90940

A1

Infos

# 11

407.45010

0.00260

B2

Infos

# 12

434.76030

0.00000

A2

Infos

# 13

438.69100

1.01880

B1

Infos

# 14

460.32240

0.58990

A1

Infos

# 15

504.09980

0.34350

B1

Infos

# 16

509.09380

1.13520

B2

Infos

# 17

542.50960

0.00000

A2

Infos

# 18

561.92650

5.86700

A1

Infos

# 19

568.76950

0.53150

B2

Infos

# 20

583.36200

0.00000

A2

Infos

# 21

596.51780

9.57820

B1

Infos

# 22

619.37880

0.01170

B2

Infos

# 23

655.08230

3.92720

A1

Infos

# 24

670.10480

0.00000

A2

Infos

# 25

719.59490

0.01020

B2

Infos

# 26

731.15750

6.95320

B1

Infos

# 27

766.62540

121.91960

B1

Infos

# 28

775.05660

0.00000

A2

Infos

# 29

783.11460

2.66240

B2

Infos

# 30

788.21500

0.16810

A1

Infos

# 31

790.21250

0.00000

A2

Infos

# 32

792.75930

8.99720

B1

Infos

# 33

860.65350

72.10110

B1

Infos

# 34

864.04270

0.00000

A2

Infos

# 35

891.91790

0.95640

A1

Infos

# 36

908.21410

0.00000

A2

Infos

# 37

916.61010

9.71660

B1

Infos

# 38

955.84620

1.47350

B2

Infos

# 39

958.98520

0.24860

B1

Infos

# 40

978.14400

0.00000

A2

Infos

# 41

983.96140

2.12690

B1

Infos

# 42

990.26380

0.00000

A2

Infos

# 43

993.25860

0.00000

A2

Infos

# 44

998.85990

0.00000

A2

Infos

# 45

1015.74160

1.72960

B2

Infos

# 46

1063.55440

5.69640

A1

Infos

# 47

1096.78980

2.46960

A1

Infos

# 48

1100.61190

1.93410

B2

Infos

# 49

1109.58480

0.05210

A1

Infos

# 50

1123.80960

6.13200

B2

Infos

# 51

1169.84750

4.57690

B2

Infos

# 52

1173.40850

1.41760

A1

Infos

# 53

1188.71920

0.26580

A1

Infos

# 54

1215.51850

9.19370

A1

Infos

# 55

1223.99270

4.11280

B2

Infos

# 56

1247.23770

0.06880

A1

Infos

# 57

1261.24840

0.75300

B2

Infos

# 58

1290.42180

1.53780

B2

Infos

# 59

1290.62160

0.11390

A1

Infos

# 60

1344.24260

2.77100

A1

Infos

# 61

1345.25000

3.31920

B2

Infos

# 62

1365.10850

4.13860

A1

Infos

# 63

1383.00730

0.00330

A1

Infos

# 64

1410.95570

0.38110

B2

Infos

# 65

1438.79380

15.08750

B2

Infos

# 66

1447.82890

4.51130

A1

Infos

# 67

1453.57660

0.05530

B2

Infos

# 68

1471.51650

16.45880

A1

Infos

# 69

1510.50160

0.54820

B2

Infos

# 70

1510.63420

9.13930

A1

Infos

# 71

1536.53420

0.03820

B2

Infos

# 72

1557.05800

3.39040

A1

Infos

# 73

1610.46640

0.13500

A1

Infos

# 74

1631.54310

2.89880

B2

Infos

# 75

1638.34080

0.07460

A1

Infos

# 76

1650.16610

11.16550

B2

Infos

# 77

1660.60740

0.02360

B2

Infos

# 78

1675.41420

0.02600

A1

Infos

# 79

3181.06000

0.91370

B2

Infos

# 80

3185.46190

1.51090

A1

Infos

# 81

3185.54520

0.97580

B2

Infos

# 82

3188.30710

1.26560

B2

Infos

# 83

3200.24670

0.76790

A1

Infos

# 84

3202.31800

33.11600

B2

Infos

# 85

3202.55210

52.16810

A1

Infos

# 86

3205.38970

0.03710

A1

Infos

# 87

3216.74020

0.50620

B2

Infos

# 88

3219.89520

2.74980

A1

Infos

# 89

3235.66880

26.76950

B2

Infos

# 90

3237.86170

12.32870

A1

Infos