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)

3234.13500

IR Intesity
(km/mol)

4.34000

Eigenvectors

Diff mu X
(Debye)

0.31800

Diff mu Y
(Debye)

0.04300

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.00274

0.00070

0.00000

2

-0.00045

-0.00008

0.00000

3

0.00004

-0.00007

0.00000

4

0.00017

0.00015

0.00000

5

0.00098

0.00132

0.00000

6

0.00052

-0.00034

0.00000

7

-0.00010

0.00011

0.00000

8

-0.00027

-0.00004

0.00000

9

-0.03087

0.00969

0.00000

10

-0.01009

0.00156

0.00000

11

-0.00003

-0.00004

0.00000

12

-0.00024

-0.00017

0.00000

13

-0.04850

-0.04980

0.00000

14

-0.00507

0.03281

0.00000

15

0.00151

0.00121

0.00000

16

0.00165

-0.00060

0.00000

17

-0.00030

0.00070

0.00000

18

0.00020

0.00008

0.00000

19

0.03117

-0.00861

0.00000

20

0.00393

-0.00074

0.00000

21

0.34725

-0.08982

0.00000

22

0.10985

-0.02889

0.00000

23

0.00233

-0.00068

0.00000

24

0.56023

0.54990

0.00000

25

0.09227

-0.37326

0.00000

26

0.00248

0.00224

0.00000

27

-0.01690

-0.01341

0.00000

28

-0.01831

0.00644

0.00000

29

0.00191

-0.00854

0.00000

30

-0.00169

-0.00138

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons