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)

1170.32200

IR Intesity
(km/mol)

3.44700

Eigenvectors

Diff mu X
(Debye)

-0.06600

Diff mu Y
(Debye)

-0.27800

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.04406

-0.00706

0.00000

2

0.04508

-0.02957

0.00000

3

-0.02556

0.01568

0.00000

4

-0.01842

0.01276

0.00000

5

-0.03443

-0.01477

0.00000

6

-0.02409

0.03146

0.00000

7

-0.05668

0.01122

0.00000

8

0.00355

-0.02424

0.00000

9

0.04504

-0.05184

0.00000

10

0.05847

0.01386

0.00000

11

-0.02628

-0.03837

0.00000

12

0.02709

0.03489

0.00000

13

-0.02101

0.02947

0.00000

14

-0.02790

-0.00634

0.00000

15

0.04172

0.04980

0.00000

16

0.00527

-0.02497

0.00000

17

-0.01847

-0.01553

0.00000

18

0.04078

0.03035

0.00000

19

0.06046

0.07389

0.00000

20

0.01609

-0.13072

0.00000

21

-0.00877

-0.24029

0.00000

22

0.11217

0.19624

0.00000

23

-0.08117

-0.28822

0.00000

24

-0.20516

0.22338

0.00000

25

-0.27269

-0.06949

0.00000

26

-0.13343

0.20564

0.00000

27

-0.01306

0.11239

0.00000

28

-0.05386

-0.21622

0.00000

29

-0.19435

-0.04883

0.00000

30

0.08077

-0.01763

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons