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)

293.86100

IR Intesity
(km/mol)

1.26900

Eigenvectors

Diff mu X
(Debye)

-0.08000

Diff mu Y
(Debye)

-0.15400

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.05935

-0.03073

0.00000

2

0.04790

-0.03733

0.00000

3

0.02409

0.00258

0.00000

4

0.03130

-0.01324

0.00000

5

0.06977

-0.03965

0.00000

6

0.06216

-0.07496

0.00000

7

-0.01728

0.02582

0.00000

8

-0.00422

0.03021

0.00000

9

0.02568

0.00201

0.00000

10

-0.01552

-0.10972

0.00000

11

-0.02922

0.04414

0.00000

12

-0.03156

0.03399

0.00000

13

-0.05304

-0.01521

0.00000

14

-0.06840

-0.06966

0.00000

15

-0.01786

0.05353

0.00000

16

-0.01819

0.06411

0.00000

17

-0.02204

0.06997

0.00000

18

-0.02647

0.05452

0.00000

19

0.05119

-0.05413

0.00000

20

0.05634

-0.00815

0.00000

21

0.04166

0.06200

0.00000

22

-0.03447

-0.17829

0.00000

23

0.00961

0.07314

0.00000

24

-0.09389

0.02614

0.00000

25

-0.11386

-0.08199

0.00000

26

-0.03171

0.03534

0.00000

27

-0.02776

0.06185

0.00000

28

-0.02153

0.05834

0.00000

29

-0.01178

0.07281

0.00000

30

-0.01974

0.04749

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons