Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzo[a]anthracene (C18H12++)

Molecular Formula	C18H12++
Mass	228.093900 u.
InChIKey	AJHJJILTTUUKSM-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+2
Related Molecules

Electronic States :

Task: FREQUENCIES C18H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-692.66007

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.03865 b
0.00851 c
0.00697

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

63.87780

2.22550

A"

# 2

70.08800

0.21250

A"

# 3

141.30010

0.57370

A"

# 4

162.30470

0.02690

A'

# 5

175.03980

1.93290

A"

# 6

256.72040

0.53240

A"

# 7

268.43960

0.81760

A"

# 8

298.98180

1.46390

A'

# 9

349.01790

0.01160

A'

# 10

381.47210

4.17430

A"

# 11

392.71890

6.61040

A"

# 12

431.49680

19.61610

A"

# 13

441.51510

0.70300

A'

# 14

466.17500

1.27240

A"

# 15

481.28280

7.65370

A'

# 16

499.00490

0.04630

A"

# 17

506.65100

2.31890

A"

# 18

519.46740

2.70440

A'

# 19

567.12220

3.55460

A'

# 20

607.02550

6.45590

A'

# 21

643.32630

7.53090

A'

# 22

668.40640

6.26900

A"

# 23

717.42740

2.54030

A'

# 24

746.97800

7.39820

A"

# 25

758.92570

34.95790

A"

# 26

770.56580

8.40730

A'

# 27

773.54650

46.33570

A"

# 28

785.70110

6.96750

A"

# 29

800.37360

35.86230

A'

# 30

848.14470

14.49500

A"

# 31

879.39370

1.18050

A'

# 32

884.84830

0.35220

A"

# 33

905.35700

0.00630

A"

# 34

909.23210

3.16820

A'

# 35

932.65030

31.06640

A"

# 36

954.42400

7.16460

A"

# 37

983.11440

34.23780

A'

# 38

984.49730

1.29770

A"

# 39

998.36540

3.24380

A"

# 40

1006.68170

1.44680

A"

# 41

1024.86320

0.03020

A"

# 42

1027.69000

0.23850

A"

# 43

1046.46950

41.76460

A'

# 44

1066.89150

4.49250

A'

# 45

1094.36590

15.21680

A'

# 46

1131.54030

4.35890

A'

# 47

1147.53230

34.40500

A'

# 48

1194.60460

4.84330

A'

# 49

1204.13970

8.91420

A'

# 50

1215.77280

63.52720

A'

# 51

1231.13120

40.57820

A'

# 52

1252.04590

136.91540

A'

# 53

1261.89580

114.40270

A'

# 54

1293.72240

81.14290

A'

# 55

1304.41770

6.15940

A'

# 56

1327.35290

13.08210

A'

# 57

1373.75810

83.88250

A'

# 58

1402.81440

36.92280

A'

# 59

1420.99120

75.58660

A'

# 60

1438.66910

6.61670

A'

# 61

1444.68860

17.65690

A'

# 62

1446.33790

29.95200

A'

# 63

1471.89830

3.00060

A'

# 64

1477.56160

1.33420

A'

# 65

1498.07260

106.98550

A'

# 66

1518.26000

14.25320

A'

# 67

1538.63810

30.01600

A'

# 68

1548.62100

60.50420

A'

# 69

1567.19780

224.80470

A'

# 70

1577.95350

56.07630

A'

# 71

1610.01600

35.43400

A'

# 72

1627.98460

24.25280

A'

# 73

3206.34970

1.35460

A'

# 74

3211.05180

2.42060

A'

# 75

3211.31680

1.78940

A'

# 76

3212.90020

4.06830

A'

# 77

3213.87410

0.88320

A'

# 78

3222.72550

0.43950

A'

# 79

3222.90090

10.40850

A'

# 80

3225.62180

5.68060

A'

# 81

3227.42780

2.84350

A'

# 82

3234.72420

12.98830

A'

# 83

3235.47240

15.79470

A'

# 84

3243.13470

3.26560

A'