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)

813.68700

IR Intesity
(km/mol)

21.18900

Eigenvectors

Diff mu X
(Debye)

-0.09500

Diff mu Y
(Debye)

-0.70200

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.06746

-0.08169

0.00000

2

-0.06904

-0.06235

0.00000

3

0.00404

-0.04637

0.00000

4

-0.00357

-0.03538

0.00000

5

0.05294

-0.03037

0.00000

6

-0.07722

0.00004

0.00000

7

-0.00227

-0.00382

0.00000

8

-0.05635

0.03759

0.00000

9

0.08793

0.01898

0.00000

10

-0.08221

0.06326

0.00000

11

0.03570

0.01770

0.00000

12

0.03850

0.06929

0.00000

13

0.02246

0.02975

0.00000

14

0.00766

0.01702

0.00000

15

-0.02773

0.01250

0.00000

16

-0.04227

0.02513

0.00000

17

0.01589

-0.03865

0.00000

18

0.02286

-0.00600

0.00000

19

0.05231

-0.13502

0.00000

20

-0.10133

-0.17705

0.00000

21

0.10535

0.07279

0.00000

22

-0.05981

0.14605

0.00000

23

-0.05728

0.03420

0.00000

24

-0.02089

0.07991

0.00000

25

0.07141

0.03690

0.00000

26

0.06611

0.03487

0.00000

27

-0.01491

-0.00753

0.00000

28

-0.02408

0.07924

0.00000

29

0.04957

-0.03011

0.00000

30

-0.00420

0.02500

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons