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)

1590.10800

IR Intesity
(km/mol)

55.65000

Eigenvectors

Diff mu X
(Debye)

-0.36500

Diff mu Y
(Debye)

-1.08800

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00800

-0.02643

0.00000

2

0.00830

0.09178

0.00000

3

-0.00864

0.01778

0.00000

4

0.00426

-0.05918

0.00000

5

-0.06689

0.01121

0.00000

6

0.04269

-0.06119

0.00000

7

0.02885

0.02706

0.00000

8

0.00837

-0.01784

0.00000

9

0.04141

0.02982

0.00000

10

-0.05937

-0.00983

0.00000

11

-0.01580

-0.05503

0.00000

12

-0.01782

0.04721

0.00000

13

-0.07935

0.00848

0.00000

14

0.12911

0.02394

0.00000

15

-0.00871

-0.03211

0.00000

16

0.02839

0.05536

0.00000

17

-0.06471

-0.02147

0.00000

18

0.03437

0.01538

0.00000

19

0.01501

0.00911

0.00000

20

-0.06428

-0.17457

0.00000

21

0.00451

-0.09566

0.00000

22

-0.06105

0.00384

0.00000

23

0.01479

-0.01399

0.00000

24

0.00522

-0.08644

0.00000

25

-0.22114

-0.06350

0.00000

26

0.08996

-0.07167

0.00000

27

-0.02974

-0.01230

0.00000

28

-0.00982

-0.06462

0.00000

29

0.07945

0.00943

0.00000

30

0.02906

0.02503

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons