Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzo[a]anthracene- (C18H12-)

Molecular Formula	C18H12-
Mass	228.093900 u.
InChIKey	HATHPVSHTRBMIY-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/q-1
Related Molecules

Electronic States :

Task: FREQUENCIES C18H12-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-693.34424

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.03884 b
0.00842 c
0.00692

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

66.14240

0.46140

A"

# 2

71.90540

0.23960

A"

# 3

144.68130

0.69300

A"

# 4

161.79220

1.75650

A'

# 5

186.39110

0.51710

A"

# 6

269.56870

0.52160

A"

# 7

285.31310

0.64770

A"

# 8

302.82730

1.90110

A'

# 9

355.21110

0.25090

A'

# 10

366.76320

0.13290

A"

# 11

428.09790

6.38260

A"

# 12

447.37210

3.42390

A'

# 13

471.71470

11.45310

A"

# 14

494.44740

6.95640

A'

# 15

523.77220

0.99520

A"

# 16

532.84330

0.88150

A'

# 17

554.59290

5.34930

A"

# 18

578.84600

1.37020

A"

# 19

581.01130

20.51180

A'

# 20

618.99860

0.29540

A'

# 21

654.74220

0.24120

A'

# 22

695.48730

8.91240

A"

# 23

703.76500

34.58150

A"

# 24

722.42440

8.78160

A'

# 25

726.47100

56.69120

A"

# 26

749.24530

15.10350

A"

# 27

763.21720

2.39370

A"

# 28

764.43370

6.35520

A'

# 29

769.02040

0.43140

A"

# 30

794.86500

63.32430

A'

# 31

800.47720

77.16420

A"

# 32

813.03090

27.95130

A"

# 33

845.20680

11.08660

A"

# 34

865.16600

21.50140

A"

# 35

877.10900

16.08250

A'

# 36

877.96760

0.09430

A"

# 37

899.54200

0.58380

A'

# 38

905.68020

2.67920

A"

# 39

907.80390

0.80450

A"

# 40

932.19190

4.76690

A"

# 41

942.82280

0.00690

A"

# 42

985.74560

0.17490

A'

# 43

1035.45260

49.91110

A'

# 44

1043.34820

25.57210

A'

# 45

1094.40140

41.04710

A'

# 46

1123.93540

38.58270

A'

# 47

1141.49000

22.94640

A'

# 48

1159.25900

6.19180

A'

# 49

1164.73860

1.31420

A'

# 50

1167.89850

9.07050

A'

# 51

1222.44090

36.98420

A'

# 52

1238.20020

66.59970

A'

# 53

1244.91890

5.30170

A'

# 54

1273.94240

1.00910

A'

# 55

1287.18360

6.61310

A'

# 56

1300.57700

35.24310

A'

# 57

1324.73170

42.07000

A'

# 58

1370.37330

679.74250

A'

# 59

1400.02010

8.48480

A'

# 60

1406.62350

15.31750

A'

# 61

1423.38300

24.70990

A'

# 62

1430.69360

232.09330

A'

# 63

1452.23540

7.53950

A'

# 64

1472.03040

19.31060

A'

# 65

1482.07970

25.95960

A'

# 66

1505.46930

5.57890

A'

# 67

1527.58900

2.87170

A'

# 68

1559.19660

287.16140

A'

# 69

1577.17760

8.78010

A'

# 70

1591.62920

16.14400

A'

# 71

1605.68470

13.73830

A'

# 72

1626.13400

13.60380

A'

# 73

3141.17740

0.84900

A'

# 74

3144.80660

1.89040

A'

# 75

3146.92050

3.55340

A'

# 76

3149.00820

25.04440

A'

# 77

3153.14630

14.54820

A'

# 78

3162.07400

28.88510

A'

# 79

3162.69840

70.95610

A'

# 80

3171.04080

70.52620

A'

# 81

3176.69740

71.98430

A'

# 82

3180.57070

32.36090

A'

# 83

3183.44500

53.16060

A'

# 84

3203.71550

39.39680

A'