Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzo[a]pyrene++ (C20H12++)

Molecular Formula	C20H12++
Mass	252.093900 u.
InChIKey	VBSUHBWOSIAEPG-UHFFFAOYSA-N
InChI	1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H/q+2
Related Molecules

Electronic States :

Task: FREQUENCIES C20H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-768.94430

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.02859 b
0.00845 c
0.00652

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

59.07500

1.35770

A"

# 2

79.50010

0.88280

A"

# 3

155.43860

1.39450

A"

# 4

175.05530

0.38170

A"

# 5

198.02460

13.19390

A"

# 6

210.33010

0.01570

A'

# 7

270.18970

0.14680

A"

# 8

304.62270

3.06670

A"

# 9

332.42440

0.30890

A'

# 10

373.15620

0.69100

A'

# 11

387.19640

0.08780

A"

# 12

434.69460

2.43370

A"

# 13

453.29560

1.95870

A'

# 14

455.19760

2.81050

A"

# 15

468.31270

0.03520

A"

# 16

479.83050

1.01090

A'

# 17

511.30620

1.57100

A'

# 18

522.53150

2.62850

A"

# 19

531.41390

14.51840

A'

# 20

554.59700

6.70970

A"

# 21

559.84470

9.19990

A'

# 22

616.55550

9.47260

A'

# 23

637.73270

5.98230

A'

# 24

675.14860

2.06810

A"

# 25

687.87030

5.87150

A"

# 26

702.43030

0.73790

A'

# 27

749.54360

44.78510

A"

# 28

761.51470

10.13890

A'

# 29

792.65140

31.85120

A"

# 30

801.04760

0.91180

A"

# 31

819.13460

25.71930

A'

# 32

843.41400

3.18040

A"

# 33

867.97150

12.10680

A'

# 34

871.03410

0.14530

A"

# 35

893.03650

60.98970

A"

# 36

895.53810

3.11390

A'

# 37

913.20610

1.67080

A"

# 38

980.43430

6.81700

A"

# 39

989.67040

4.38500

A"

# 40

1002.22140

2.17260

A"

# 41

1007.92610

26.29260

A'

# 42

1017.33840

2.73680

A"

# 43

1024.67180

5.35140

A"

# 44

1034.61290

0.00460

A"

# 45

1035.23210

0.13830

A"

# 46

1043.97250

13.49940

A'

# 47

1064.34560

20.35550

A'

# 48

1107.83400

0.16650

A'

# 49

1139.97170

16.52040

A'

# 50

1160.22610

5.89960

A'

# 51

1166.56360

60.04930

A'

# 52

1190.49800

3.43270

A'

# 53

1206.97070

1.75160

A'

# 54

1222.80620

135.90470

A'

# 55

1225.60990

12.30260

A'

# 56

1248.25930

29.19760

A'

# 57

1270.17230

181.27350

A'

# 58

1293.50870

3.97680

A'

# 59

1314.41680

7.85760

A'

# 60

1324.62720

69.13440

A'

# 61

1374.76350

28.29050

A'

# 62

1401.23880

162.04030

A'

# 63

1416.35820

196.23440

A'

# 64

1431.87380

35.88910

A'

# 65

1438.09850

19.77570

A'

# 66

1458.94880

22.13160

A'

# 67

1460.99550

8.56930

A'

# 68

1474.00960

35.10600

A'

# 69

1512.24030

45.86650

A'

# 70

1514.56200

67.29380

A'

# 71

1540.32730

175.86560

A'

# 72

1546.07380

1.68990

A'

# 73

1578.42220

110.73560

A'

# 74

1585.10890

30.84540

A'

# 75

1599.33460

212.60260

A'

# 76

1604.17370

156.65840

A'

# 77

1627.71830

252.72900

A'

# 78

1663.11670

125.12220

A'

# 79

3198.51870

1.38520

A'

# 80

3208.36260

1.93370

A'

# 81

3212.05630

0.65690

A'

# 82

3212.31710

2.85940

A'

# 83

3213.68340

2.40230

A'

# 84

3214.27530

3.23210

A'

# 85

3218.38130

3.78730

A'

# 86

3223.60930

9.01280

A'

# 87

3234.37080

0.33450

A'

# 88

3236.47620

12.71110

A'

# 89

3238.32030

11.05670

A'

# 90

3248.75860

2.34890

A'