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)

1209.36500

IR Intesity
(km/mol)

26.08500

Eigenvectors

Diff mu X
(Debye)

-0.49500

Diff mu Y
(Debye)

-0.61000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.01389

-0.00165

0.00000

2

0.00511

-0.00620

0.00000

3

-0.03043

0.00967

0.00000

4

0.02400

0.03178

0.00000

5

-0.01734

-0.00407

0.00000

6

0.00018

0.00337

0.00000

7

-0.06235

-0.01567

0.00000

8

-0.01674

0.00429

0.00000

9

0.00445

-0.00254

0.00000

10

-0.00192

-0.01828

0.00000

11

0.02566

0.00908

0.00000

12

-0.00957

-0.01011

0.00000

13

-0.01484

0.01241

0.00000

14

0.02511

0.00830

0.00000

15

0.01243

0.00954

0.00000

16

-0.01047

-0.03436

0.00000

17

0.03138

0.01065

0.00000

18

-0.00202

0.01043

0.00000

19

0.03002

0.06310

0.00000

20

-0.01751

-0.09548

0.00000

21

-0.01736

-0.07951

0.00000

22

-0.04563

-0.17088

0.00000

23

0.01635

0.11161

0.00000

24

-0.15492

0.15986

0.00000

25

0.25144

0.06481

0.00000

26

0.10654

-0.13464

0.00000

27

-0.07933

0.11600

0.00000

28

-0.16221

-0.51727

0.00000

29

0.50046

0.10608

0.00000

30

-0.14841

0.17810

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons