Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzo[a]pyrene- (C20H12-)

Molecular Formula	C20H12-
Mass	252.093900 u.
InChIKey	YUZXEJJCMRPMHC-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)
-769.60479

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.02831 b
0.00842 c
0.00649

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

59.29100

0.20810

A"

# 2

81.30710

0.08320

A"

# 3

156.50890

1.02080

A"

# 4

179.35500

0.01850

A"

# 5

212.25390

3.08200

A'

# 6

220.99890

5.55650

A"

# 7

273.50510

0.01460

A"

# 8

311.98350

0.56800

A"

# 9

333.42310

0.20240

A'

# 10

376.38300

0.86260

A'

# 11

378.40480

0.64830

A"

# 12

457.10390

4.91530

A'

# 13

466.93390

5.10920

A"

# 14

481.83480

0.08190

A'

# 15

502.71000

1.94190

A"

# 16

516.86450

2.97330

A'

# 17

526.90130

1.19580

A"

# 18

530.69610

13.63870

A'

# 19

548.39550

2.53180

A"

# 20

567.68580

1.19570

A'

# 21

576.82980

0.01710

A"

# 22

613.44920

18.05100

A'

# 23

640.37700

2.45470

A'

# 24

678.71890

1.37350

A"

# 25

705.24720

7.32990

A'

# 26

706.77200

0.23420

A"

# 27

714.97320

79.39070

A"

# 28

722.06140

1.64900

A"

# 29

755.80680

49.59340

A"

# 30

759.04830

1.56760

A'

# 31

763.80290

19.07420

A"

# 32

786.20570

14.44390

A"

# 33

813.56840

2.08230

A'

# 34

826.13670

20.08760

A"

# 35

829.70920

3.91690

A"

# 36

860.23280

63.10840

A"

# 37

860.53670

21.57910

A'

# 38

890.69890

12.99590

A"

# 39

891.30190

12.60680

A'

# 40

906.64610

1.33200

A"

# 41

919.17750

3.51860

A"

# 42

931.63700

6.42940

A"

# 43

932.77000

0.12130

A"

# 44

935.32240

0.27200

A"

# 45

996.11250

5.46510

A'

# 46

1034.75350

6.31960

A'

# 47

1056.07690

28.64900

A'

# 48

1090.27620

12.29880

A'

# 49

1121.60590

1.42940

A'

# 50

1135.15940

2.52890

A'

# 51

1148.36790

29.35570

A'

# 52

1163.35410

13.48920

A'

# 53

1176.99400

5.80750

A'

# 54

1191.95700

26.57190

A'

# 55

1204.91390

10.42300

A'

# 56

1229.09160

5.14640

A'

# 57

1259.24340

52.81840

A'

# 58

1277.06170

9.74560

A'

# 59

1286.17560

23.18950

A'

# 60

1315.32220

40.87640

A'

# 61

1347.23610

24.16990

A'

# 62

1359.04550

132.93650

A'

# 63

1372.75730

267.97590

A'

# 64

1400.22150

6.61530

A'

# 65

1410.34980

8.95410

A'

# 66

1428.55390

3.58680

A'

# 67

1440.31160

28.47090

A'

# 68

1444.53930

1.58910

A'

# 69

1474.10320

76.55470

A'

# 70

1506.53220

0.64800

A'

# 71

1512.95090

1.06230

A'

# 72

1529.64190

1.25500

A'

# 73

1567.57180

1.90840

A'

# 74

1575.88480

27.27980

A'

# 75

1588.04610

267.52080

A'

# 76

1596.82780

11.67310

A'

# 77

1618.75020

38.25640

A'

# 78

1641.09670

110.94190

A'

# 79

3144.04910

38.91210

A'

# 80

3146.77620

8.15040

A'

# 81

3147.22460

6.57820

A'

# 82

3158.02030

17.42870

A'

# 83

3158.52850

0.43700

A'

# 84

3165.38050

32.21410

A'

# 85

3166.37590

11.37400

A'

# 86

3171.00940

101.12700

A'

# 87

3176.73880

94.26660

A'

# 88

3179.85120

42.48120

A'

# 89

3189.41880

25.91510

A'

# 90

3203.16940

56.26460

A'