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)

1453.60800

IR Intesity
(km/mol)

35.75400

Eigenvectors

Diff mu X
(Debye)

-0.32600

Diff mu Y
(Debye)

0.86000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.01019

-0.05812

0.00000

2

-0.05781

-0.11948

0.00000

3

0.01255

0.03307

0.00000

4

0.03515

0.06621

0.00000

5

-0.05201

0.04059

0.00000

6

0.09452

0.04786

0.00000

7

-0.02809

-0.00809

0.00000

8

-0.00888

-0.05711

0.00000

9

0.00629

-0.02686

0.00000

10

-0.03584

-0.01480

0.00000

11

0.05101

-0.03024

0.00000

12

-0.03739

0.05665

0.00000

13

-0.02097

0.01554

0.00000

14

0.04569

0.00534

0.00000

15

0.01673

0.01032

0.00000

16

-0.00804

-0.03392

0.00000

17

0.00810

-0.00369

0.00000

18

-0.03808

0.03844

0.00000

19

0.00941

0.03258

0.00000

20

0.05807

0.29841

0.00000

21

0.03635

0.08356

0.00000

22

0.00164

0.11026

0.00000

23

0.03011

0.06641

0.00000

24

0.00651

-0.01121

0.00000

25

-0.12760

-0.03748

0.00000

26

0.09322

-0.08582

0.00000

27

-0.01016

0.04309

0.00000

28

0.03967

0.10374

0.00000

29

0.05719

0.00740

0.00000

30

0.13033

-0.15509

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons