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)

3208.34000

IR Intesity
(km/mol)

43.51600

Eigenvectors

Diff mu X
(Debye)

-0.11500

Diff mu Y
(Debye)

1.00800

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.03259

0.00834

0.00000

2

-0.00489

0.00104

0.00000

3

-0.00117

0.00016

0.00000

4

0.00000

0.00027

0.00000

5

-0.00064

-0.00047

0.00000

6

-0.00028

0.00002

0.00000

7

0.00035

-0.00133

0.00000

8

-0.00903

0.00243

0.00000

9

-0.01176

0.00400

0.00000

10

-0.00149

0.00047

0.00000

11

0.00014

-0.00098

0.00000

12

-0.00863

-0.00788

0.00000

13

-0.00626

-0.00553

0.00000

14

0.00090

-0.00297

0.00000

15

-0.04861

-0.04415

0.00000

16

-0.02075

0.00888

0.00000

17

-0.00092

0.00722

0.00000

18

-0.00611

-0.00428

0.00000

19

0.40091

-0.10915

0.00000

20

0.06223

-0.01723

0.00000

21

0.14603

-0.04104

0.00000

22

0.02032

-0.00670

0.00000

23

0.11125

-0.03505

0.00000

24

0.07009

0.06765

0.00000

25

-0.00847

0.03194

0.00000

26

0.10930

0.10055

0.00000

27

0.57997

0.50734

0.00000

28

0.22683

-0.07485

0.00000

29

0.01064

-0.07786

0.00000

30

0.07762

0.06846

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons