Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzo[a]anthracene (C18H12+)

Molecular Formula	C18H12+
Mass	228.093900 u.
InChIKey	SNNLRGLOLODJCJ-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)
-693.07569

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.03912 b
0.00850 c
0.00698

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

64.96220

1.07560

A"

# 2

70.20390

0.08590

A"

# 3

142.18810

0.51360

A"

# 4

160.95560

0.90550

A'

# 5

185.71120

2.09850

A"

# 6

263.33280

0.78120

A"

# 7

287.22110

0.78690

A"

# 8

298.47950

3.33290

A'

# 9

355.63810

0.32610

A'

# 10

397.39220

0.56920

A"

# 11

422.29380

6.42000

A"

# 12

444.25210

0.33010

A'

# 13

449.69330

15.56170

A"

# 14

490.69580

1.71290

A'

# 15

502.55250

0.74890

A"

# 16

522.41610

30.67730

A'

# 17

527.04600

6.20940

A"

# 18

551.79250

0.06620

A"

# 19

578.45560

0.20030

A'

# 20

619.22130

0.85010

A'

# 21

656.11120

2.68080

A'

# 22

702.79420

3.84820

A"

# 23

727.40060

1.19230

A'

# 24

769.04920

1.80360

A"

# 25

770.39020

85.91400

A"

# 26

774.18760

6.43330

A'

# 27

774.44930

11.44910

A"

# 28

800.89950

3.75150

A"

# 29

810.35390

1.79840

A'

# 30

846.91510

22.88690

A"

# 31

883.32120

2.05490

A"

# 32

887.20920

2.41080

A'

# 33

894.18440

2.62880

A"

# 34

911.91130

0.09080

A'

# 35

932.89980

34.30550

A"

# 36

951.29560

4.69090

A"

# 37

981.55090

0.95390

A"

# 38

989.44660

7.55270

A"

# 39

993.86020

4.05280

A'

# 40

1003.21500

0.21110

A"

# 41

1016.77300

0.00040

A"

# 42

1017.32110

0.01880

A"

# 43

1051.33350

0.91970

A'

# 44

1053.40060

0.13000

A'

# 45

1122.36060

17.72660

A'

# 46

1147.58290

0.02740

A'

# 47

1169.05590

57.31650

A'

# 48

1190.55150

0.15700

A'

# 49

1195.03390

6.70770

A'

# 50

1208.90810

29.19290

A'

# 51

1235.56260

17.03230

A'

# 52

1256.19100

198.06050

A'

# 53

1262.32610

8.44110

A'

# 54

1295.65630

1.48660

A'

# 55

1307.97340

4.75030

A'

# 56

1328.63140

25.05670

A'

# 57

1353.34520

0.03050

A'

# 58

1394.98130

611.45240

A'

# 59

1413.39080

18.34830

A'

# 60

1429.05670

144.15350

A'

# 61

1450.78360

28.05040

A'

# 62

1465.48590

4.58800

A'

# 63

1475.24910

5.16610

A'

# 64

1484.53340

5.17030

A'

# 65

1514.98310

120.09070

A'

# 66

1536.43720

1.14260

A'

# 67

1548.63200

36.32460

A'

# 68

1577.73130

166.48010

A'

# 69

1594.70470

17.57280

A'

# 70

1613.64620

31.39460

A'

# 71

1619.53410

58.23120

A'

# 72

1649.31660

73.78140

A'

# 73

3198.10350

0.22920

A'

# 74

3203.20580

0.31520

A'

# 75

3203.34660

0.07880

A'

# 76

3205.59810

0.04170

A'

# 77

3206.68950

0.30470

A'

# 78

3211.33370

0.69790

A'

# 79

3217.74830

0.77850

A'

# 80

3218.57240

1.09220

A'

# 81

3219.86850

0.50430

A'

# 82

3227.67210

3.15320

A'

# 83

3231.24350

1.77690

A'

# 84

3234.50060

2.93020

A'