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)

3130.51600

IR Intesity
(km/mol)

5.87000

Eigenvectors

Diff mu X
(Debye)

0.32400

Diff mu Y
(Debye)

0.18400

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00699

-0.00119

0.00000

2

-0.03937

0.01081

0.00000

3

-0.00027

-0.00061

0.00000

4

-0.00079

-0.00211

0.00000

5

-0.00006

0.00018

0.00000

6

0.00038

0.00223

0.00000

7

-0.00066

0.00039

0.00000

8

0.02927

-0.01042

0.00000

9

-0.00372

0.00087

0.00000

10

0.00647

-0.00217

0.00000

11

-0.00156

-0.00003

0.00000

12

-0.00278

-0.00093

0.00000

13

0.00783

0.00773

0.00000

14

0.00101

-0.00652

0.00000

15

-0.00054

-0.00056

0.00000

16

0.02076

-0.00776

0.00000

17

-0.00784

0.03671

0.00000

18

-0.02986

-0.02671

0.00000

19

-0.07480

0.01949

0.00000

20

0.46339

-0.12698

0.00000

21

0.04784

-0.01388

0.00000

22

-0.07272

0.01925

0.00000

23

-0.34228

0.11070

0.00000

24

-0.09343

-0.09024

0.00000

25

-0.01802

0.07464

0.00000

26

0.03993

0.03372

0.00000

27

0.01894

0.01610

0.00000

28

-0.25150

0.08392

0.00000

29

0.09263

-0.44689

0.00000

30

0.36522

0.32115

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons