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)

1644.59900

IR Intesity
(km/mol)

41.42900

Eigenvectors

Diff mu X
(Debye)

0.00400

Diff mu Y
(Debye)

0.99000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.01524

0.02223

0.00000

2

-0.00276

-0.02307

0.00000

3

-0.02344

-0.02768

0.00000

4

0.01249

0.04792

0.00000

5

-0.00135

0.00180

0.00000

6

0.00288

-0.00061

0.00000

7

0.04959

-0.02134

0.00000

8

-0.00670

-0.07303

0.00000

9

0.00140

-0.01855

0.00000

10

0.00557

0.01339

0.00000

11

-0.05067

0.03660

0.00000

12

-0.00384

0.04176

0.00000

13

-0.00869

0.01805

0.00000

14

-0.00272

-0.01011

0.00000

15

-0.05173

0.08443

0.00000

16

0.02579

-0.08060

0.00000

17

-0.11474

0.03665

0.00000

18

0.12133

-0.08038

0.00000

19

0.00055

-0.03523

0.00000

20

0.01405

0.03056

0.00000

21

0.01058

0.01384

0.00000

22

-0.00426

-0.02263

0.00000

23

0.04938

0.09273

0.00000

24

0.02616

-0.01678

0.00000

25

0.01668

-0.00613

0.00000

26

0.03029

0.01203

0.00000

27

0.09365

-0.07806

0.00000

28

0.09975

0.11996

0.00000

29

0.14268

0.10143

0.00000

30

-0.09436

0.17578

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons