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)

805.14200

IR Intesity
(km/mol)

3.34200

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.28100

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.00861

2

0.00000

0.00000

-0.00662

3

0.00000

0.00000

0.00423

4

0.00000

0.00000

-0.02141

5

0.00000

0.00000

-0.00427

6

0.00000

0.00000

-0.02829

7

0.00000

0.00000

-0.03173

8

0.00000

0.00000

0.02306

9

0.00000

0.00000

0.00750

10

0.00000

0.00000

0.03201

11

0.00000

0.00000

0.09079

12

0.00000

0.00000

0.01256

13

0.00000

0.00000

0.03390

14

0.00000

0.00000

0.01526

15

0.00000

0.00000

-0.01715

16

0.00000

0.00000

-0.06305

17

0.00000

0.00000

-0.00980

18

0.00000

0.00000

-0.07531

19

0.00000

0.00000

0.02037

20

0.00000

0.00000

0.11866

21

0.00000

0.00000

-0.16075

22

0.00000

0.00000

-0.15341

23

0.00000

0.00000

-0.11025

24

0.00000

0.00000

-0.19535

25

0.00000

0.00000

-0.25328

26

0.00000

0.00000

-0.24994

27

0.00000

0.00000

0.35930

28

0.00000

0.00000

0.30022

29

0.00000

0.00000

0.43430

30

0.00000

0.00000

0.24408

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Theoretical spectral database of polycyclic aromatic hydrocarbons