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)

-692.03603

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)

0.03932
b
(cm-1)

0.00852
c
(cm-1)

0.00700

Dipole Moments

mu_x
(Debye)

0.12919
mu_y
(Debye)

-0.56125
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3246.06700

IR Intesity
(km/mol)

0.31600

Eigenvectors

Diff mu X
(Debye)

0.06200

Diff mu Y
(Debye)

-0.06000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.03020

-0.00798

0.00000

2

-0.00298

0.00027

0.00000

3

-0.00033

-0.00049

0.00000

4

0.00022

-0.00013

0.00000

5

0.00001

0.00098

0.00000

6

0.00022

0.00062

0.00000

7

0.00003

0.00061

0.00000

8

-0.00090

0.00060

0.00000

9

-0.00221

0.00087

0.00000

10

0.01775

-0.00399

0.00000

11

0.00071

-0.00012

0.00000

12

0.00469

0.00499

0.00000

13

-0.02553

-0.02349

0.00000

14

0.01033

-0.04234

0.00000

15

0.01437

0.01181

0.00000

16

-0.01962

0.00577

0.00000

17

-0.00785

0.03477

0.00000

18

0.01758

0.01294

0.00000

19

-0.36209

0.09567

0.00000

20

0.03722

-0.00979

0.00000

21

0.01220

-0.00381

0.00000

22

-0.19060

0.05393

0.00000

23

0.01665

-0.00636

0.00000

24

0.28002

0.27157

0.00000

25

-0.11120

0.47801

0.00000

26

-0.05811

-0.05411

0.00000

27

-0.17646

-0.14734

0.00000

28

0.22167

-0.07468

0.00000

29

0.07946

-0.39368

0.00000

30

-0.18559

-0.15800

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons