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)

-691.62999

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)

0.03982
b
(cm-1)

0.00842
c
(cm-1)

0.00695

Dipole Moments

mu_x
(Debye)

-0.27351
mu_y
(Debye)

0.67795
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

283.86800

IR Intesity
(km/mol)

0.62400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.12200

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.12312

2

0.00000

0.00000

-0.04782

3

0.00000

0.00000

0.07178

4

0.00000

0.00000

0.04144

5

0.00000

0.00000

-0.01745

6

0.00000

0.00000

-0.07569

7

0.00000

0.00000

-0.01302

8

0.00000

0.00000

0.05468

9

0.00000

0.00000

-0.08162

10

0.00000

0.00000

-0.02573

11

0.00000

0.00000

-0.05377

12

0.00000

0.00000

-0.01279

13

0.00000

0.00000

-0.01709

14

0.00000

0.00000

0.09045

15

0.00000

0.00000

-0.07902

16

0.00000

0.00000

0.01946

17

0.00000

0.00000

0.06571

18

0.00000

0.00000

-0.05698

19

0.00000

0.00000

0.24392

20

0.00000

0.00000

-0.09514

21

0.00000

0.00000

-0.12188

22

0.00000

0.00000

-0.04222

23

0.00000

0.00000

0.08885

24

0.00000

0.00000

-0.01933

25

0.00000

0.00000

0.21054

26

0.00000

0.00000

-0.03177

27

0.00000

0.00000

-0.15463

28

0.00000

0.00000

0.05131

29

0.00000

0.00000

0.15042

30

0.00000

0.00000

-0.10915

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Theoretical spectral database of polycyclic aromatic hydrocarbons