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)

949.31600

IR Intesity
(km/mol)

36.99500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.93600

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.11403

2

0.00000

0.00000

-0.08348

3

0.00000

0.00000

0.05016

4

0.00000

0.00000

0.04160

5

0.00000

0.00000

0.04890

6

0.00000

0.00000

0.02280

7

0.00000

0.00000

-0.03130

8

0.00000

0.00000

-0.01907

9

0.00000

0.00000

-0.00669

10

0.00000

0.00000

0.02263

11

0.00000

0.00000

0.02199

12

0.00000

0.00000

-0.02557

13

0.00000

0.00000

-0.03181

14

0.00000

0.00000

-0.01760

15

0.00000

0.00000

0.02030

16

0.00000

0.00000

-0.01343

17

0.00000

0.00000

-0.00373

18

0.00000

0.00000

-0.00313

19

0.00000

0.00000

0.54936

20

0.00000

0.00000

0.43031

21

0.00000

0.00000

0.00330

22

0.00000

0.00000

-0.15083

23

0.00000

0.00000

0.07383

24

0.00000

0.00000

0.21729

25

0.00000

0.00000

0.11996

26

0.00000

0.00000

0.15889

27

0.00000

0.00000

-0.03974

28

0.00000

0.00000

0.04606

29

0.00000

0.00000

0.06084

30

0.00000

0.00000

-0.02303

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Theoretical spectral database of polycyclic aromatic hydrocarbons