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)
-692.66698

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.03969 b
0.00840 c
0.00693

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

57.78390

0.51080

A"

# 2

68.07060

1.43630

A"

# 3

132.89330

1.04020

A"

# 4

159.80220

1.79660

A'

# 5

179.28130

3.20940

A"

# 6

242.01290

1.24440

A"

# 7

278.06880

0.35240

A"

# 8

296.68680

3.68960

A'

# 9

352.35300

0.03040

A'

# 10

388.09730

0.03970

A"

# 11

406.56270

6.14180

A"

# 12

426.21680

20.30030

A"

# 13

441.87790

2.75670

A'

# 14

463.86850

2.35990

A"

# 15

474.86690

2.77220

A"

# 16

481.27530

1.55210

A'

# 17

518.37370

4.81900

A"

# 18

520.28560

48.96500

A'

# 19

570.63150

11.00520

A'

# 20

611.54150

2.93500

A'

# 21

645.94830

0.85980

A'

# 22

684.57270

3.19140

A"

# 23

719.53640

1.87780

A'

# 24

754.63880

33.33520

A"

# 25

769.26520

19.53510

A'

# 26

776.95570

2.06960

A"

# 27

784.67740

56.08050

A"

# 28

795.02000

4.02340

A"

# 29

801.42010

5.20180

A'

# 30

869.70750

20.18220

A"

# 31

885.64940

7.10150

A'

# 32

898.41550

0.55480

A"

# 33

907.14790

7.83340

A"

# 34

907.73010

3.52090

A'

# 35

963.24550

16.84990

A"

# 36

977.99000

4.94410

A"

# 37

982.45830

10.85460

A'

# 38

998.00180

1.07790

A"

# 39

1010.10780

9.05680

A"

# 40

1022.88590

0.02990

A"

# 41

1030.66590

0.75190

A"

# 42

1034.73510

0.43720

A"

# 43

1043.06460

12.21250

A'

# 44

1047.51530

29.75350

A'

# 45

1107.94620

65.08020

A'

# 46

1136.84600

28.14670

A'

# 47

1156.20420

86.65230

A'

# 48

1186.97720

4.39070

A'

# 49

1202.73370

19.31680

A'

# 50

1215.77660

27.60350

A'

# 51

1224.92080

28.57310

A'

# 52

1258.50260

217.42010

A'

# 53

1283.76500

21.15240

A'

# 54

1296.26540

41.87820

A'

# 55

1324.28810

60.62040

A'

# 56

1326.68320

91.45100

A'

# 57

1349.92090

21.25410

A'

# 58

1388.33070

511.28610

A'

# 59

1427.53270

15.95020

A'

# 60

1437.35690

47.02440

A'

# 61

1449.30060

8.33280

A'

# 62

1463.16180

29.56080

A'

# 63

1470.12370

28.50480

A'

# 64

1491.48000

6.87440

A'

# 65

1522.48380

142.26860

A'

# 66

1540.78330

45.94040

A'

# 67

1554.88600

15.36940

A'

# 68

1571.04430

0.84280

A'

# 69

1586.66860

294.12040

A'

# 70

1603.70520

282.99980

A'

# 71

1610.40780

65.00660

A'

# 72

1655.61950

226.37890

A'

# 73

3200.90970

2.98600

A'

# 74

3210.37010

0.04880

A'

# 75

3210.81210

3.79390

A'

# 76

3213.58550

0.38170

A'

# 77

3215.16210

1.33550

A'

# 78

3218.19340

0.44330

A'

# 79

3220.02760

14.44480

A'

# 80

3221.69970

1.29600

A'

# 81

3224.29920

6.80910

A'

# 82

3235.82360

4.05000

A'

# 83

3236.56650

19.12830

A'

# 84

3238.65860

5.38660

A'