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)

3174.37400

IR Intesity
(km/mol)

34.52000

Eigenvectors

Diff mu X
(Debye)

0.17800

Diff mu Y
(Debye)

-0.88600

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.01580

0.00352

0.00000

2

-0.00836

0.00187

0.00000

3

0.00026

0.00046

0.00000

4

-0.00008

0.00045

0.00000

5

-0.00022

0.00044

0.00000

6

-0.00013

0.00023

0.00000

7

-0.00087

0.00091

0.00000

8

-0.01640

0.00598

0.00000

9

-0.03078

0.01046

0.00000

10

0.01080

-0.00205

0.00000

11

-0.00004

-0.00027

0.00000

12

-0.01043

-0.00994

0.00000

13

-0.03747

-0.03551

0.00000

14

0.00990

-0.03676

0.00000

15

0.01867

0.01753

0.00000

16

0.01339

-0.00499

0.00000

17

0.00044

-0.00385

0.00000

18

-0.00419

-0.00258

0.00000

19

0.18098

-0.04779

0.00000

20

0.10759

-0.03030

0.00000

21

0.35548

-0.10356

0.00000

22

-0.10991

0.02998

0.00000

23

0.19877

-0.06370

0.00000

24

0.42391

0.40569

0.00000

25

-0.10461

0.41310

0.00000

26

0.12540

0.11553

0.00000

27

-0.21917

-0.19233

0.00000

28

-0.14405

0.04745

0.00000

29

-0.00692

0.03406

0.00000

30

0.04176

0.03613

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons