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)

3181.69600

IR Intesity
(km/mol)

13.09700

Eigenvectors

Diff mu X
(Debye)

0.19200

Diff mu Y
(Debye)

-0.52300

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.02543

0.00671

0.00000

2

-0.00551

0.00157

0.00000

3

-0.00016

0.00020

0.00000

4

0.00005

0.00019

0.00000

5

-0.00061

-0.00021

0.00000

6

0.00003

0.00018

0.00000

7

-0.00117

0.00023

0.00000

8

-0.00782

0.00231

0.00000

9

-0.00006

0.00020

0.00000

10

-0.01447

0.00371

0.00000

11

-0.00083

-0.00010

0.00000

12

-0.00904

-0.00894

0.00000

13

0.01174

0.01111

0.00000

14

-0.00518

0.02109

0.00000

15

0.00201

0.00238

0.00000

16

0.04387

-0.01368

0.00000

17

0.01005

-0.04736

0.00000

18

-0.02049

-0.01522

0.00000

19

0.31395

-0.08421

0.00000

20

0.06031

-0.01697

0.00000

21

0.01181

-0.00273

0.00000

22

0.16312

-0.04713

0.00000

23

0.08501

-0.02631

0.00000

24

-0.13213

-0.12653

0.00000

25

0.06057

-0.24137

0.00000

26

0.10855

0.09985

0.00000

27

-0.00763

-0.00702

0.00000

28

-0.49521

0.15950

0.00000

29

-0.10715

0.53212

0.00000

30

0.21290

0.18488

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons