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)

1281.65100

IR Intesity
(km/mol)

66.48800

Eigenvectors

Diff mu X
(Debye)

-0.24400

Diff mu Y
(Debye)

-1.23000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00833

0.01310

0.00000

2

0.02805

-0.00186

0.00000

3

-0.03288

-0.00110

0.00000

4

-0.00803

0.01321

0.00000

5

-0.04388

-0.07548

0.00000

6

-0.02313

-0.01903

0.00000

7

0.03194

0.02761

0.00000

8

-0.02576

0.00674

0.00000

9

0.03106

-0.00166

0.00000

10

-0.01044

-0.00503

0.00000

11

0.11753

-0.09505

0.00000

12

-0.03557

-0.02600

0.00000

13

0.00848

0.01105

0.00000

14

0.00914

0.00959

0.00000

15

-0.03519

-0.01700

0.00000

16

0.00755

-0.01057

0.00000

17

-0.00110

0.04683

0.00000

18

0.00393

0.00246

0.00000

19

0.08416

0.30642

0.00000

20

0.05652

0.10056

0.00000

21

0.10759

0.24778

0.00000

22

-0.00137

0.03651

0.00000

23

0.02917

0.19452

0.00000

24

-0.00764

0.03126

0.00000

25

-0.00475

0.00717

0.00000

26

-0.28972

0.23688

0.00000

27

-0.05427

0.00369

0.00000

28

0.01720

0.02881

0.00000

29

-0.10986

0.02832

0.00000

30

-0.18483

0.23298

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons