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)

1616.50200

IR Intesity
(km/mol)

24.95300

Eigenvectors

Diff mu X
(Debye)

0.37400

Diff mu Y
(Debye)

0.67100

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.02494

0.02991

0.00000

2

-0.03442

-0.03147

0.00000

3

-0.04533

0.01108

0.00000

4

0.03446

-0.03186

0.00000

5

-0.04739

-0.04524

0.00000

6

0.05778

0.05695

0.00000

7

0.01125

-0.04538

0.00000

8

-0.01299

0.10725

0.00000

9

0.02175

0.04481

0.00000

10

-0.04824

-0.06497

0.00000

11

-0.02606

0.06855

0.00000

12

0.05653

-0.11248

0.00000

13

-0.02717

-0.01361

0.00000

14

0.07122

0.03145

0.00000

15

-0.01489

0.04086

0.00000

16

-0.00774

-0.03974

0.00000

17

0.01438

0.01276

0.00000

18

0.00077

-0.02353

0.00000

19

0.00448

-0.05391

0.00000

20

-0.00428

0.07946

0.00000

21

-0.01488

-0.09203

0.00000

22

0.00434

0.12000

0.00000

23

-0.08554

-0.10650

0.00000

24

-0.02940

-0.01272

0.00000

25

-0.10474

-0.01058

0.00000

26

-0.15215

0.10756

0.00000

27

0.05482

-0.03582

0.00000

28

0.01828

0.03625

0.00000

29

-0.00068

0.00805

0.00000

30

-0.03353

0.01572

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons