Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzo[a]pyrene (C20H12)

Molecular Formula	C20H12
Mass	252.093900 u.
InChIKey	FMMWHPNWAFZXNH-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
Related Molecules

Electronic States :

Task: FREQUENCIES C20H12/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-769.58184

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.02822 b
0.00854 c
0.00655

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

62.69570

0.51950

A"

# 2

89.14440

0.01770

A"

# 3

158.82610

0.91190

A"

# 4

188.41230

0.18430

A"

# 5

214.34880

0.91010

A'

# 6

217.93150

7.73310

A"

# 7

289.44680

0.01320

A"

# 8

311.27900

0.02410

A"

# 9

336.11860

0.15750

A'

# 10

383.09260

0.07630

A'

# 11

399.45300

0.25450

A"

# 12

460.08910

1.02100

A'

# 13

468.28260

4.08560

A"

# 14

484.14170

0.39940

A'

# 15

515.81750

0.63420

A"

# 16

518.29080

4.15600

A'

# 17

527.45130

1.35240

A"

# 18

533.30350

2.32530

A'

# 19

559.07520

4.49130

A"

# 20

570.24620

0.69160

A'

# 21

577.01830

0.00320

A"

# 22

621.32830

0.12860

A'

# 23

644.94690

4.92600

A'

# 24

696.18680

0.26380

A"

# 25

709.66500

1.06600

A'

# 26

719.64830

16.85980

A"

# 27

759.41850

40.59170

A"

# 28

766.75620

0.76370

A'

# 29

773.13050

14.76310

A"

# 30

783.55770

47.66880

A"

# 31

823.53990

7.13780

A'

# 32

827.25390

0.01580

A"

# 33

860.78620

4.50710

A"

# 34

866.74310

0.00640

A'

# 35

868.05440

21.73410

A"

# 36

881.74480

41.15740

A"

# 37

899.59650

1.34390

A'

# 38

916.15910

0.06080

A"

# 39

944.40300

27.70490

A"

# 40

964.50680

6.65200

A"

# 41

979.17790

3.06600

A"

# 42

985.71370

1.09910

A"

# 43

991.96320

0.61450

A"

# 44

992.89950

0.31560

A"

# 45

1005.52410

0.44540

A'

# 46

1044.48800

2.60790

A'

# 47

1057.13070

5.97100

A'

# 48

1100.77560

4.20110

A'

# 49

1132.60820

0.22490

A'

# 50

1147.24040

0.51770

A'

# 51

1172.43050

2.15800

A'

# 52

1176.44430

1.91220

A'

# 53

1184.63060

1.22440

A'

# 54

1205.04450

11.99830

A'

# 55

1224.82580

5.67980

A'

# 56

1244.38090

0.05290

A'

# 57

1269.47340

1.05440

A'

# 58

1275.82710

3.00390

A'

# 59

1303.10380

3.19440

A'

# 60

1343.38060

3.27330

A'

# 61

1359.85950

0.65380

A'

# 62

1394.33470

4.43140

A'

# 63

1409.89260

0.02330

A'

# 64

1423.65680

2.09320

A'

# 65

1440.17270

1.35020

A'

# 66

1453.28890

5.58990

A'

# 67

1458.63090

0.84700

A'

# 68

1468.23980

0.14440

A'

# 69

1497.99240

3.88440

A'

# 70

1512.99580

3.69250

A'

# 71

1532.06740

2.89400

A'

# 72

1555.64740

2.44520

A'

# 73

1610.90940

2.92740

A'

# 74

1629.28990

0.64790

A'

# 75

1644.09240

3.26320

A'

# 76

1650.52470

2.16000

A'

# 77

1667.15330

3.37630

A'

# 78

1680.77680

1.71530

A'

# 79

3179.39530

0.36940

A'

# 80

3180.94420

0.13840

A'

# 81

3182.40190

1.53740

A'

# 82

3183.93690

4.17890

A'

# 83

3187.24240

0.81940

A'

# 84

3191.45210

7.86850

A'

# 85

3192.95980

14.94830

A'

# 86

3200.56780

27.38780

A'

# 87

3207.34520

38.58350

A'

# 88

3208.03930

12.01510

A'

# 89

3216.72050

8.67000

A'

# 90

3231.95590

21.76180

A'