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)

-692.03603

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)

0.03932
b
(cm-1)

0.00852
c
(cm-1)

0.00700

Dipole Moments

mu_x
(Debye)

0.12919
mu_y
(Debye)

-0.56125
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

188.91000

IR Intesity
(km/mol)

1.94100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.21400

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.05287

2

0.00000

0.00000

0.07140

3

0.00000

0.00000

-0.06071

4

0.00000

0.00000

0.04582

5

0.00000

0.00000

0.01291

6

0.00000

0.00000

0.00936

7

0.00000

0.00000

-0.09727

8

0.00000

0.00000

0.09341

9

0.00000

0.00000

0.07041

10

0.00000

0.00000

-0.05844

11

0.00000

0.00000

-0.09284

12

0.00000

0.00000

-0.01000

13

0.00000

0.00000

0.04418

14

0.00000

0.00000

-0.06044

15

0.00000

0.00000

-0.04131

16

0.00000

0.00000

0.07411

17

0.00000

0.00000

0.06688

18

0.00000

0.00000

-0.05091

19

0.00000

0.00000

-0.09846

20

0.00000

0.00000

0.12732

21

0.00000

0.00000

0.12039

22

0.00000

0.00000

-0.10527

23

0.00000

0.00000

0.19758

24

0.00000

0.00000

0.08561

25

0.00000

0.00000

-0.12230

26

0.00000

0.00000

0.01080

27

0.00000

0.00000

-0.04067

28

0.00000

0.00000

0.16748

29

0.00000

0.00000

0.15229

30

0.00000

0.00000

-0.06244

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Theoretical spectral database of polycyclic aromatic hydrocarbons