Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzo[a]anthracene (C18H12)

Molecular Formula	C18H12
Mass	228.093900 u.
InChIKey	DXBHBZVCASKNBY-UHFFFAOYSA-N
InChI	1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H
Related Molecules

Electronic States :

Task: FREQUENCIES C18H12/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-693.32921

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.03884 b
0.00852 c
0.00699

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

67.31160

0.74550

A"

# 2

72.45430

0.01530

A"

# 3

149.32320

0.57390

A"

# 4

163.82680

0.33540

A'

# 5

189.42500

1.26400

A"

# 6

275.10520

0.98910

A"

# 7

294.51590

0.42500

A"

# 8

305.41640

0.82780

A'

# 9

357.80230

0.24800

A'

# 10

401.69920

0.01720

A"

# 11

431.65010

3.74000

A"

# 12

450.82140

2.15780

A'

# 13

481.43940

15.08700

A"

# 14

495.14940

0.02830

A'

# 15

525.87600

1.29120

A"

# 16

536.49260

0.74210

A'

# 17

552.72380

5.93710

A"

# 18

582.73930

6.18860

A'

# 19

585.68100

2.42270

A"

# 20

630.26960

2.27510

A'

# 21

658.35890

4.18090

A'

# 22

710.04800

5.12330

A"

# 23

735.30600

0.54170

A'

# 24

753.80440

3.04380

A"

# 25

763.59240

99.35940

A"

# 26

772.93480

1.10560

A'

# 27

789.08000

2.21150

A"

# 28

808.45720

0.48950

A'

# 29

809.35500

0.69160

A"

# 30

830.89270

19.74460

A"

# 31

862.19390

1.01970

A"

# 32

885.79550

3.36960

A'

# 33

887.08770

0.00760

A"

# 34

907.89120

62.01570

A"

# 35

912.57060

0.21720

A'

# 36

935.06820

4.19780

A"

# 37

960.28350

3.55910

A"

# 38

970.79860

9.39450

A"

# 39

986.26470

0.20500

A"

# 40

991.15110

0.03300

A"

# 41

993.32020

0.04480

A"

# 42

999.62880

0.29570

A'

# 43

1034.25930

5.25300

A'

# 44

1061.50380

6.86330

A'

# 45

1122.60310

1.93080

A'

# 46

1152.59790

5.62180

A'

# 47

1168.41360

2.23450

A'

# 48

1177.73360

2.61900

A'

# 49

1184.46180

0.27810

A'

# 50

1198.69790

3.31970

A'

# 51

1225.60390

0.68000

A'

# 52

1243.40750

1.98420

A'

# 53

1264.65560

8.24880

A'

# 54

1296.58060

0.00590

A'

# 55

1303.02510

2.09190

A'

# 56

1326.70950

1.46250

A'

# 57

1355.18610

0.42410

A'

# 58

1385.88640

4.24230

A'

# 59

1404.65160

2.04390

A'

# 60

1437.59850

0.03110

A'

# 61

1439.01270

2.73770

A'

# 62

1463.19710

1.53170

A'

# 63

1476.77580

0.10690

A'

# 64

1487.55840

6.42780

A'

# 65

1516.47220

3.16820

A'

# 66

1540.29680

14.88120

A'

# 67

1595.86300

3.77360

A'

# 68

1611.05990

0.17840

A'

# 69

1638.98630

0.20480

A'

# 70

1659.49710

0.70560

A'

# 71

1672.36610

1.01400

A'

# 72

1680.29590

0.84370

A'

# 73

3177.78710

0.57180

A'

# 74

3179.07150

1.04180

A'

# 75

3180.72050

6.30760

A'

# 76

3181.98430

0.93870

A'

# 77

3184.38200

1.59020

A'

# 78

3191.72760

4.93000

A'

# 79

3197.85650

16.23280

A'

# 80

3199.75270

29.38670

A'

# 81

3201.81860

12.15800

A'

# 82

3209.44040

14.12810

A'

# 83

3211.29000

31.05900

A'

# 84

3221.80060

16.38300

A'