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)

-691.62999

Description
S0

Multiplicity
1

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)

0.03982
b
(cm-1)

0.00842
c
(cm-1)

0.00695

Dipole Moments

mu_x
(Debye)

-0.27351
mu_y
(Debye)

0.67795
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3248.17000

IR Intesity
(km/mol)

8.62200

Eigenvectors

Diff mu X
(Debye)

0.00200

Diff mu Y
(Debye)

0.45200

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.00015

-0.00001

0.00000

2

-0.00002

-0.00009

0.00000

3

0.00005

0.00002

0.00000

4

-0.00007

0.00001

0.00000

5

0.00021

0.00073

0.00000

6

0.00018

0.00124

0.00000

7

-0.00001

-0.00005

0.00000

8

0.00002

-0.00002

0.00000

9

-0.00950

0.00380

0.00000

10

0.01725

-0.00170

0.00000

11

0.00003

0.00002

0.00000

12

0.00002

0.00004

0.00000

13

-0.02764

-0.02312

0.00000

14

0.01956

-0.07336

0.00000

15

-0.00010

0.00000

0.00000

16

0.00019

-0.00010

0.00000

17

0.00022

-0.00074

0.00000

18

-0.00020

-0.00009

0.00000

19

0.00179

-0.00078

0.00000

20

-0.00063

-0.00034

0.00000

21

0.10094

-0.02697

0.00000

22

-0.17119

0.04384

0.00000

23

-0.00016

0.00007

0.00000

24

0.27988

0.26940

0.00000

25

-0.20935

0.81628

0.00000

26

-0.00040

-0.00036

0.00000

27

0.00085

0.00065

0.00000

28

-0.00217

0.00071

0.00000

29

-0.00177

0.00835

0.00000

30

0.00161

0.00130

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons