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)

-692.28642

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)

0.03906
b
(cm-1)

0.00844
c
(cm-1)

0.00694

Dipole Moments

mu_x
(Debye)

-0.13629
mu_y
(Debye)

0.70909
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1601.82000

IR Intesity
(km/mol)

9.35900

Eigenvectors

Diff mu X
(Debye)

0.21300

Diff mu Y
(Debye)

0.42000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.03890

-0.03555

0.00000

2

0.02025

0.01963

0.00000

3

0.06097

0.03979

0.00000

4

-0.04351

-0.02185

0.00000

5

0.03608

-0.04474

0.00000

6

-0.03824

0.04881

0.00000

7

-0.02369

-0.01924

0.00000

8

0.02222

-0.02008

0.00000

9

-0.01734

0.11220

0.00000

10

-0.02126

-0.08549

0.00000

11

0.03922

-0.01288

0.00000

12

-0.04496

0.04939

0.00000

13

0.06766

-0.11346

0.00000

14

-0.00152

0.06204

0.00000

15

-0.00743

0.03289

0.00000

16

0.00481

-0.03578

0.00000

17

-0.02441

0.01075

0.00000

18

0.01492

-0.00576

0.00000

19

-0.00715

0.09380

0.00000

20

0.00411

-0.03156

0.00000

21

-0.08934

-0.12113

0.00000

22

0.04169

0.13997

0.00000

23

0.02778

-0.02184

0.00000

24

-0.17786

0.13720

0.00000

25

-0.08357

0.04655

0.00000

26

0.07093

-0.07190

0.00000

27

0.05885

-0.03623

0.00000

28

0.03787

0.05902

0.00000

29

0.04882

0.02911

0.00000

30

0.00984

0.00693

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons