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)

651.69800

IR Intesity
(km/mol)

2.01400

Eigenvectors

Diff mu X
(Debye)

-0.17700

Diff mu Y
(Debye)

-0.12800

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.06152

-0.03919

0.00000

2

-0.10671

-0.00535

0.00000

3

0.00907

0.01216

0.00000

4

-0.00907

0.02775

0.00000

5

-0.03045

-0.05400

0.00000

6

-0.02180

-0.08452

0.00000

7

-0.01373

0.00893

0.00000

8

0.01962

0.02792

0.00000

9

-0.11242

0.04046

0.00000

10

0.12256

-0.06617

0.00000

11

0.00490

0.00621

0.00000

12

0.01494

0.03368

0.00000

13

0.02452

0.08358

0.00000

14

0.03180

0.03857

0.00000

15

-0.02241

-0.00981

0.00000

16

-0.00148

-0.00523

0.00000

17

0.01387

-0.01786

0.00000

18

0.01716

0.00118

0.00000

19

0.06053

-0.03422

0.00000

20

-0.10582

-0.00893

0.00000

21

-0.11452

0.02633

0.00000

22

0.12361

-0.05512

0.00000

23

0.01818

0.02450

0.00000

24

0.08547

0.01708

0.00000

25

-0.10109

0.00393

0.00000

26

-0.00149

0.05218

0.00000

27

-0.01797

-0.01561

0.00000

28

0.00731

0.02254

0.00000

29

0.00979

-0.01818

0.00000

30

0.01342

0.00539

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons