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)

-691.62999

Description
S0

Multiplicity
1

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)

0.03982
b
(cm-1)

0.00842
c
(cm-1)

0.00695

Dipole Moments

mu_x
(Debye)

-0.27351
mu_y
(Debye)

0.67795
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1081.89800

IR Intesity
(km/mol)

0.65800

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.12500

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.00917

2

0.00000

0.00000

0.01056

3

0.00000

0.00000

0.00203

4

0.00000

0.00000

-0.00323

5

0.00000

0.00000

0.00789

6

0.00000

0.00000

-0.00605

7

0.00000

0.00000

-0.00049

8

0.00000

0.00000

0.00505

9

0.00000

0.00000

-0.05009

10

0.00000

0.00000

0.04645

11

0.00000

0.00000

0.00146

12

0.00000

0.00000

-0.00436

13

0.00000

0.00000

0.10983

14

0.00000

0.00000

-0.10951

15

0.00000

0.00000

-0.00107

16

0.00000

0.00000

0.00183

17

0.00000

0.00000

-0.00026

18

0.00000

0.00000

-0.00128

19

0.00000

0.00000

0.04557

20

0.00000

0.00000

-0.05442

21

0.00000

0.00000

0.20949

22

0.00000

0.00000

-0.20263

23

0.00000

0.00000

-0.02527

24

0.00000

0.00000

-0.52299

25

0.00000

0.00000

0.53029

26

0.00000

0.00000

0.02038

27

0.00000

0.00000

0.00691

28

0.00000

0.00000

-0.00981

29

0.00000

0.00000

0.00139

30

0.00000

0.00000

0.00602

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Theoretical spectral database of polycyclic aromatic hydrocarbons