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)

-692.28444

Description
S0

Multiplicity
1

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)

0.00854
c
(cm-1)

0.00701

Dipole Moments

mu_x
(Debye)

0.02298
mu_y
(Debye)

-0.00245
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

297.90800

IR Intesity
(km/mol)

0.38100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.09500

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.11896

2

0.00000

0.00000

-0.03927

3

0.00000

0.00000

0.08166

4

0.00000

0.00000

0.05266

5

0.00000

0.00000

-0.02291

6

0.00000

0.00000

-0.08146

7

0.00000

0.00000

-0.01770

8

0.00000

0.00000

0.06136

9

0.00000

0.00000

-0.08273

10

0.00000

0.00000

-0.03438

11

0.00000

0.00000

-0.06797

12

0.00000

0.00000

-0.03435

13

0.00000

0.00000

-0.00039

14

0.00000

0.00000

0.08235

15

0.00000

0.00000

-0.07380

16

0.00000

0.00000

0.01184

17

0.00000

0.00000

0.06958

18

0.00000

0.00000

-0.04255

19

0.00000

0.00000

0.20304

20

0.00000

0.00000

-0.05917

21

0.00000

0.00000

-0.13809

22

0.00000

0.00000

-0.02688

23

0.00000

0.00000

0.10268

24

0.00000

0.00000

0.00764

25

0.00000

0.00000

0.19789

26

0.00000

0.00000

-0.05840

27

0.00000

0.00000

-0.13948

28

0.00000

0.00000

0.03077

29

0.00000

0.00000

0.16365

30

0.00000

0.00000

-0.05639

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Theoretical spectral database of polycyclic aromatic hydrocarbons