Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzo[a]pyrene+ (C20H12+)

Molecular Formula	C20H12+
Mass	252.093900 u.
InChIKey	LMSYSOADTLQARA-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+1
Related Molecules

Electronic States :

Task: FREQUENCIES C20H12+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-769.33801

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.02844 b
0.00850 c
0.00655

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

61.39740

0.91970

A"

# 2

84.70140

0.21330

A"

# 3

157.75820

1.10480

A"

# 4

183.07420

0.26160

A"

# 5

207.38750

10.21350

A"

# 6

212.44640

0.40350

A'

# 7

281.74980

0.16450

A"

# 8

311.15320

0.49780

A"

# 9

334.56040

0.44380

A'

# 10

377.58700

0.25400

A'

# 11

396.18880

0.07010

A"

# 12

454.25190

2.96200

A"

# 13

455.71520

2.71100

A'

# 14

482.67510

1.36790

A'

# 15

492.91530

2.53920

A"

# 16

498.91420

0.99920

A"

# 17

514.43920

3.51950

A'

# 18

533.03970

2.12670

A'

# 19

544.96580

0.25910

A"

# 20

562.54820

4.29340

A"

# 21

564.89750

3.48160

A'

# 22

620.47430

2.59150

A'

# 23

643.04750

0.05340

A'

# 24

688.30610

1.36300

A"

# 25

705.60450

10.21880

A"

# 26

707.56320

0.11810

A'

# 27

765.63310

3.10340

A'

# 28

768.55360

61.43400

A"

# 29

775.19600

27.02790

A"

# 30

788.91470

0.51750

A"

# 31

822.26840

3.11910

A'

# 32

844.95210

0.66360

A"

# 33

860.34190

3.50740

A"

# 34

870.44620

0.95100

A'

# 35

879.50450

47.34420

A"

# 36

892.93630

11.26770

A"

# 37

898.93480

0.93190

A'

# 38

948.31230

6.80680

A"

# 39

957.27930

18.89440

A"

# 40

983.82250

4.56750

A"

# 41

996.82100

1.41290

A"

# 42

1003.61230

0.87500

A"

# 43

1010.48760

5.01000

A'

# 44

1013.45290

0.07030

A"

# 45

1015.98910

0.00410

A"

# 46

1048.22100

0.90480

A'

# 47

1065.51510

0.93500

A'

# 48

1107.01470

0.96490

A'

# 49

1142.98870

4.81060

A'

# 50

1155.85030

2.04600

A'

# 51

1171.68200

26.38750

A'

# 52

1188.33040

4.80570

A'

# 53

1195.23490

8.85290

A'

# 54

1217.48040

37.29220

A'

# 55

1225.19880

21.79970

A'

# 56

1247.42680

5.68010

A'

# 57

1271.08930

102.76140

A'

# 58

1293.87290

2.68500

A'

# 59

1304.75850

22.43580

A'

# 60

1336.09040

22.00100

A'

# 61

1367.44830

8.52140

A'

# 62

1399.64440

151.75640

A'

# 63

1401.73140

37.62710

A'

# 64

1427.36980

25.46210

A'

# 65

1448.31790

19.97160

A'

# 66

1450.17000

4.45220

A'

# 67

1460.14720

11.76780

A'

# 68

1470.30210

1.06430

A'

# 69

1493.34660

16.26490

A'

# 70

1514.71930

15.84020

A'

# 71

1529.36380

24.17000

A'

# 72

1550.56320

44.86110

A'

# 73

1586.14100

51.90060

A'

# 74

1595.59280

52.17700

A'

# 75

1602.64820

41.93800

A'

# 76

1608.68490

44.41920

A'

# 77

1632.71050

82.24820

A'

# 78

1656.98120

66.99030

A'

# 79

3197.58350

0.64510

A'

# 80

3203.87320

0.19030

A'

# 81

3204.27430

0.34930

A'

# 82

3204.90630

0.15780

A'

# 83

3207.23090

0.04020

A'

# 84

3209.35250

0.49130

A'

# 85

3212.76440

0.69050

A'

# 86

3218.83230

1.30280

A'

# 87

3226.94350

1.06650

A'

# 88

3229.14130

1.26950

A'

# 89

3232.04150

1.71660

A'

# 90

3245.00970

2.42760

A'