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)

739.99900

IR Intesity
(km/mol)

7.57900

Eigenvectors

Diff mu X
(Debye)

0.04900

Diff mu Y
(Debye)

0.42100

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.13041

-0.00500

0.00000

2

-0.10778

0.06911

0.00000

3

0.04738

0.04111

0.00000

4

-0.03769

0.04478

0.00000

5

0.03630

-0.01768

0.00000

6

-0.01765

0.01012

0.00000

7

0.03221

-0.00956

0.00000

8

-0.01522

-0.03782

0.00000

9

0.02885

-0.01397

0.00000

10

-0.02316

0.01955

0.00000

11

-0.03822

-0.03610

0.00000

12

-0.05564

-0.06260

0.00000

13

-0.01454

-0.02804

0.00000

14

-0.01008

0.00183

0.00000

15

0.08939

0.01965

0.00000

16

0.03676

0.00367

0.00000

17

-0.02676

0.04812

0.00000

18

-0.05814

-0.04168

0.00000

19

0.13505

0.01228

0.00000

20

-0.09668

0.11118

0.00000

21

0.03926

0.01458

0.00000

22

-0.02466

0.02098

0.00000

23

-0.02236

-0.05374

0.00000

24

-0.02347

-0.01481

0.00000

25

0.02981

0.01379

0.00000

26

-0.06373

-0.05620

0.00000

27

0.09013

0.01916

0.00000

28

0.00729

-0.09626

0.00000

29

-0.00582

0.04870

0.00000

30

-0.02204

-0.08509

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons