Benzo[a]anthracene (C18H12)

General Molecule Info

Charge: 0

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

Electronic States

Energy
(eV)

-692.28642

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Rotational Constants

a
(cm-1)

0.03906
b
(cm-1)

0.00844
c
(cm-1)

0.00694

Dipole Moments

mu_x
(Debye)

-0.13629
mu_y
(Debye)

0.70909
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1512.58300

IR Intesity
(km/mol)

13.77900

Eigenvectors

Diff mu X
(Debye)

-0.56800

Diff mu Y
(Debye)

-0.06300

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.01948

0.05737

0.00000

2

-0.00947

-0.06583

0.00000

3

-0.01692

-0.02043

0.00000

4

-0.01374

0.02152

0.00000

5

-0.01818

-0.07801

0.00000

6

0.00194

0.07134

0.00000

7

0.03882

0.05099

0.00000

8

0.02161

0.00381

0.00000

9

0.02039

0.05787

0.00000

10

0.01013

-0.01711

0.00000

11

-0.04796

-0.04088

0.00000

12

-0.01586

0.02762

0.00000

13

-0.00311

-0.00462

0.00000

14

-0.01998

-0.01230

0.00000

15

0.04402

-0.09995

0.00000

16

-0.02712

0.05394

0.00000

17

-0.01142

0.01274

0.00000

18

0.04734

-0.02444

0.00000

19

-0.05268

-0.20460

0.00000

20

0.05224

0.17028

0.00000

21

-0.04215

-0.16683

0.00000

22

0.02753

0.03661

0.00000

23

0.01466

-0.02747

0.00000

24

0.05434

-0.06217

0.00000

25

0.05873

0.00499

0.00000

26

0.13438

-0.13827

0.00000

27

-0.27974

0.26297

0.00000

28

-0.04153

0.02558

0.00000

29

-0.04539

0.01050

0.00000

30

-0.11816

0.16461

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons