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)

551.47700

IR Intesity
(km/mol)

2.85500

Eigenvectors

Diff mu X
(Debye)

-0.08100

Diff mu Y
(Debye)

0.24700

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00387

0.00732

0.00000

2

-0.03135

0.07566

0.00000

3

-0.03793

0.06177

0.00000

4

-0.02616

0.08272

0.00000

5

0.02611

-0.00492

0.00000

6

0.02341

0.00213

0.00000

7

-0.02657

0.04954

0.00000

8

0.07404

0.00019

0.00000

9

0.02910

-0.02027

0.00000

10

-0.01844

-0.03213

0.00000

11

0.06721

-0.03797

0.00000

12

0.11376

0.00348

0.00000

13

-0.02257

-0.03802

0.00000

14

-0.02684

-0.04712

0.00000

15

-0.05855

0.03120

0.00000

16

-0.08178

0.01913

0.00000

17

-0.00724

-0.06979

0.00000

18

0.00052

-0.07299

0.00000

19

-0.00681

-0.03098

0.00000

20

-0.01507

0.13123

0.00000

21

0.03329

-0.00222

0.00000

22

-0.02650

-0.06418

0.00000

23

0.04408

-0.09377

0.00000

24

-0.04957

-0.01074

0.00000

25

-0.01866

-0.04598

0.00000

26

0.09473

0.02524

0.00000

27

-0.02194

-0.01151

0.00000

28

-0.06590

0.06572

0.00000

29

0.06356

-0.05413

0.00000

30

-0.03841

-0.02682

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons