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)

718.53000

IR Intesity
(km/mol)

3.87400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.30300

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.03553

2

0.00000

0.00000

0.03097

3

0.00000

0.00000

0.11904

4

0.00000

0.00000

-0.10929

5

0.00000

0.00000

-0.02977

6

0.00000

0.00000

0.03075

7

0.00000

0.00000

0.06266

8

0.00000

0.00000

-0.00278

9

0.00000

0.00000

0.03628

10

0.00000

0.00000

-0.03573

11

0.00000

0.00000

-0.06386

12

0.00000

0.00000

-0.04358

13

0.00000

0.00000

-0.03903

14

0.00000

0.00000

0.03903

15

0.00000

0.00000

-0.06312

16

0.00000

0.00000

0.06843

17

0.00000

0.00000

-0.06773

18

0.00000

0.00000

0.06317

19

0.00000

0.00000

-0.09997

20

0.00000

0.00000

0.08270

21

0.00000

0.00000

0.08939

22

0.00000

0.00000

-0.09034

23

0.00000

0.00000

0.29524

24

0.00000

0.00000

-0.07011

25

0.00000

0.00000

0.06830

26

0.00000

0.00000

0.20464

27

0.00000

0.00000

-0.13863

28

0.00000

0.00000

0.12766

29

0.00000

0.00000

-0.12873

30

0.00000

0.00000

0.13716

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Theoretical spectral database of polycyclic aromatic hydrocarbons