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)

3154.25200

IR Intesity
(km/mol)

27.15400

Eigenvectors

Diff mu X
(Debye)

0.77600

Diff mu Y
(Debye)

0.20200

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.03514

0.00911

0.00000

2

0.01572

-0.00524

0.00000

3

0.00019

0.00092

0.00000

4

0.00051

0.00023

0.00000

5

-0.00102

-0.00249

0.00000

6

0.00060

0.00138

0.00000

7

-0.00086

0.00022

0.00000

8

-0.00502

0.00167

0.00000

9

0.02954

-0.00878

0.00000

10

0.04488

-0.01180

0.00000

11

0.00030

-0.00083

0.00000

12

-0.01278

-0.01221

0.00000

13

0.01950

0.02110

0.00000

14

0.00415

-0.02330

0.00000

15

0.01059

0.00936

0.00000

16

0.00006

-0.00063

0.00000

17

-0.00248

0.00981

0.00000

18

0.00009

0.00034

0.00000

19

0.41452

-0.10891

0.00000

20

-0.19207

0.05199

0.00000

21

-0.33825

0.09942

0.00000

22

-0.51934

0.15006

0.00000

23

0.05535

-0.01862

0.00000

24

-0.23918

-0.23323

0.00000

25

-0.06238

0.26335

0.00000

26

0.15540

0.14336

0.00000

27

-0.12070

-0.10493

0.00000

28

-0.00017

0.00114

0.00000

29

0.02414

-0.11430

0.00000

30

0.00298

0.00323

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons