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)

1215.89300

IR Intesity
(km/mol)

12.71000

Eigenvectors

Diff mu X
(Debye)

0.33900

Diff mu Y
(Debye)

0.43100

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00454

0.00478

0.00000

2

-0.00610

0.00288

0.00000

3

0.00843

0.04294

0.00000

4

-0.06315

-0.09270

0.00000

5

0.02609

0.03267

0.00000

6

0.00729

-0.09005

0.00000

7

0.03593

-0.06697

0.00000

8

0.04207

0.02636

0.00000

9

-0.00822

-0.02380

0.00000

10

-0.00030

0.05524

0.00000

11

0.00496

0.01139

0.00000

12

0.00299

0.00068

0.00000

13

-0.00950

-0.00083

0.00000

14

-0.02586

0.00354

0.00000

15

-0.01474

0.02527

0.00000

16

-0.01698

-0.01109

0.00000

17

0.00624

-0.01102

0.00000

18

0.00950

0.00882

0.00000

19

-0.00903

-0.05381

0.00000

20

0.11099

0.42773

0.00000

21

-0.05109

-0.17162

0.00000

22

0.08003

0.33846

0.00000

23

0.11953

0.25630

0.00000

24

-0.03836

0.02703

0.00000

25

-0.08442

-0.00958

0.00000

26

-0.01094

0.02085

0.00000

27

-0.15180

0.18003

0.00000

28

-0.05186

-0.11758

0.00000

29

0.09123

0.00612

0.00000

30

-0.04249

0.07114

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons