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)

3139.73500

IR Intesity
(km/mol)

14.82800

Eigenvectors

Diff mu X
(Debye)

-0.20500

Diff mu Y
(Debye)

-0.55600

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.00493

0.00129

0.00000

2

-0.04735

0.01311

0.00000

3

0.00033

0.00086

0.00000

4

-0.00106

-0.00078

0.00000

5

-0.00036

-0.00157

0.00000

6

-0.00018

0.00139

0.00000

7

0.00034

0.00004

0.00000

8

-0.02192

0.00727

0.00000

9

0.03343

-0.01020

0.00000

10

-0.00823

0.00261

0.00000

11

-0.00025

0.00108

0.00000

12

0.02333

0.02156

0.00000

13

0.00179

0.00379

0.00000

14

0.00596

-0.02619

0.00000

15

-0.00101

-0.00107

0.00000

16

-0.00847

0.00340

0.00000

17

0.00435

-0.01713

0.00000

18

0.00359

0.00330

0.00000

19

0.05707

-0.01453

0.00000

20

0.56608

-0.15644

0.00000

21

-0.39080

0.11279

0.00000

22

0.10704

-0.03322

0.00000

23

0.27010

-0.08364

0.00000

24

-0.02575

-0.02801

0.00000

25

-0.07571

0.30662

0.00000

26

-0.28319

-0.26056

0.00000

27

0.01042

0.00915

0.00000

28

0.10644

-0.03598

0.00000

29

-0.04245

0.19988

0.00000

30

-0.05355

-0.04901

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons