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)

683.78900

IR Intesity
(km/mol)

1.92100

Eigenvectors

Diff mu X
(Debye)

-0.17200

Diff mu Y
(Debye)

0.12600

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.08202

0.01563

0.00000

2

-0.00886

-0.01877

0.00000

3

-0.02603

-0.04662

0.00000

4

-0.00238

0.00095

0.00000

5

-0.01489

0.03683

0.00000

6

-0.01846

-0.02473

0.00000

7

0.04741

-0.05511

0.00000

8

0.00194

0.05655

0.00000

9

0.02548

0.04184

0.00000

10

0.00878

-0.04514

0.00000

11

-0.00352

-0.06417

0.00000

12

0.03269

0.06761

0.00000

13

0.04206

0.05124

0.00000

14

0.01144

-0.04910

0.00000

15

0.09831

0.05369

0.00000

16

0.00206

0.03792

0.00000

17

-0.02936

0.03724

0.00000

18

-0.08237

-0.10268

0.00000

19

-0.08074

0.01811

0.00000

20

-0.01309

-0.03218

0.00000

21

0.01535

0.00658

0.00000

22

0.01775

-0.01326

0.00000

23

-0.00084

0.04605

0.00000

24

0.00353

0.09009

0.00000

25

-0.05219

-0.06417

0.00000

26

-0.00856

0.11042

0.00000

27

0.08963

0.06296

0.00000

28

-0.02876

-0.06233

0.00000

29

0.08093

0.05763

0.00000

30

-0.05011

-0.13879

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons