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)

888.86800

IR Intesity
(km/mol)

27.99500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.81400

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.02451

2

0.00000

0.00000

0.04353

3

0.00000

0.00000

-0.00502

4

0.00000

0.00000

0.02409

5

0.00000

0.00000

-0.00010

6

0.00000

0.00000

-0.01262

7

0.00000

0.00000

0.02885

8

0.00000

0.00000

-0.07860

9

0.00000

0.00000

0.02516

10

0.00000

0.00000

-0.02207

11

0.00000

0.00000

0.03974

12

0.00000

0.00000

-0.05217

13

0.00000

0.00000

0.00663

14

0.00000

0.00000

-0.00073

15

0.00000

0.00000

-0.04477

16

0.00000

0.00000

-0.04462

17

0.00000

0.00000

0.01654

18

0.00000

0.00000

0.00772

19

0.00000

0.00000

0.12910

20

0.00000

0.00000

-0.27651

21

0.00000

0.00000

-0.14153

22

0.00000

0.00000

0.13943

23

0.00000

0.00000

0.50002

24

0.00000

0.00000

-0.07432

25

0.00000

0.00000

0.02841

26

0.00000

0.00000

0.40808

27

0.00000

0.00000

0.33120

28

0.00000

0.00000

0.22007

29

0.00000

0.00000

0.03810

30

0.00000

0.00000

-0.19566

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Theoretical spectral database of polycyclic aromatic hydrocarbons