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)

3124.63300

IR Intesity
(km/mol)

8.61300

Eigenvectors

Diff mu X
(Debye)

-0.27200

Diff mu Y
(Debye)

-0.36000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.00178

0.00051

0.00000

2

-0.02918

0.00829

0.00000

3

0.00031

0.00022

0.00000

4

-0.00030

-0.00259

0.00000

5

0.00001

-0.00028

0.00000

6

0.00033

0.00148

0.00000

7

0.00030

0.00017

0.00000

8

0.03929

-0.01126

0.00000

9

-0.00215

0.00071

0.00000

10

-0.00083

0.00019

0.00000

11

0.00171

-0.00207

0.00000

12

-0.03056

-0.02734

0.00000

13

0.00296

0.00281

0.00000

14

0.00111

-0.00546

0.00000

15

0.00127

0.00080

0.00000

16

-0.01261

0.00476

0.00000

17

0.00383

-0.02245

0.00000

18

0.02779

0.02411

0.00000

19

0.02043

-0.00532

0.00000

20

0.34044

-0.09240

0.00000

21

0.02674

-0.00780

0.00000

22

0.01205

-0.00498

0.00000

23

-0.47355

0.14958

0.00000

24

-0.03548

-0.03436

0.00000

25

-0.01581

0.06303

0.00000

26

0.36030

0.33256

0.00000

27

-0.02044

-0.01757

0.00000

28

0.15366

-0.05053

0.00000

29

-0.05886

0.27893

0.00000

30

-0.32731

-0.28493

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons