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)
-768.91824

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.02797 b
0.00855 c
0.00655

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

59.24610

2.27060

A"

# 2

83.95590

0.13630

A"

# 3

145.06000

0.77640

A"

# 4

174.82490

0.09490

A"

# 5

207.75290

13.25460

A"

# 6

213.40170

0.28790

A'

# 7

264.67600

0.00310

A"

# 8

289.44830

0.09010

A"

# 9

329.07740

8.72550

A'

# 10

376.91800

0.04100

A'

# 11

380.21560

0.14280

A"

# 12

420.42540

1.80390

A"

# 13

449.53970

5.27130

A'

# 14

457.63580

4.41970

A"

# 15

474.88170

2.51950

A'

# 16

485.27570

3.45720

A"

# 17

491.81900

0.05420

A"

# 18

505.96600

1.27730

A'

# 19

528.36730

1.01150

A'

# 20

544.53620

2.49170

A"

# 21

558.25460

3.68700

A'

# 22

612.98380

4.95810

A'

# 23

617.49440

20.29790

A'

# 24

664.36410

8.36590

A"

# 25

689.61960

17.67730

A"

# 26

691.98590

11.46080

A'

# 27

733.34430

0.00730

A"

# 28

759.63720

2.89950

A'

# 29

774.19680

36.33250

A"

# 30

786.03440

23.19510

A"

# 31

806.65010

11.03910

A'

# 32

838.08320

7.44360

A"

# 33

850.25060

6.18060

A"

# 34

855.07500

37.59230

A'

# 35

875.91390

35.35890

A"

# 36

888.61530

13.76620

A"

# 37

893.42170

9.50620

A'

# 38

947.81130

20.74510

A"

# 39

962.83510

6.33780

A"

# 40

990.20520

4.37280

A"

# 41

998.66360

23.01790

A'

# 42

1001.63050

0.01130

A"

# 43

1011.04740

0.76820

A"

# 44

1021.23170

1.96810

A"

# 45

1024.37690

0.40320

A"

# 46

1027.84260

48.74370

A'

# 47

1054.64230

29.10820

A'

# 48

1092.97570

52.11340

A'

# 49

1122.88420

11.19280

A'

# 50

1149.06890

8.48510

A'

# 51

1168.55650

16.33780

A'

# 52

1189.84510

26.11490

A'

# 53

1198.24910

0.81450

A'

# 54

1210.33670

18.40940

A'

# 55

1229.63060

71.54630

A'

# 56

1248.86810

19.34240

A'

# 57

1267.33590

105.41240

A'

# 58

1271.93180

22.82950

A'

# 59

1309.50640

11.44270

A'

# 60

1348.29450

3.95070

A'

# 61

1372.65870

13.98830

A'

# 62

1404.78760

124.78790

A'

# 63

1406.78840

14.64580

A'

# 64

1430.58770

3.88740

A'

# 65

1435.12170

23.81040

A'

# 66

1450.53170

37.64410

A'

# 67

1453.50300

10.33180

A'

# 68

1470.48900

12.23030

A'

# 69

1479.90020

93.30570

A'

# 70

1498.36890

126.90430

A'

# 71

1501.01220

2.92630

A'

# 72

1525.16670

0.77450

A'

# 73

1534.75340

332.60630

A'

# 74

1543.42220

48.66510

A'

# 75

1574.85470

46.43880

A'

# 76

1587.41110

78.93250

A'

# 77

1616.66650

80.97450

A'

# 78

1649.51880

122.12680

A'

# 79

3208.03200

1.98820

A'

# 80

3212.21880

0.31530

A'

# 81

3213.63920

1.78010

A'

# 82

3214.16070

4.54730

A'

# 83

3216.98610

1.20640

A'

# 84

3219.73760

5.09560

A'

# 85

3224.38500

3.92750

A'

# 86

3225.14160

6.65590

A'

# 87

3232.71990

15.28170

A'

# 88

3233.74290

12.89290

A'

# 89

3242.80430

0.98630

A'

# 90

3259.66180

3.36840

A'