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)

1136.05700

IR Intesity
(km/mol)

6.17900

Eigenvectors

Diff mu X
(Debye)

-0.00900

Diff mu Y
(Debye)

0.38200

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.03079

-0.03335

0.00000

2

0.00488

0.03353

0.00000

3

0.02905

0.01965

0.00000

4

0.05199

-0.00026

0.00000

5

-0.02925

-0.03131

0.00000

6

-0.03150

0.03809

0.00000

7

0.03580

0.05315

0.00000

8

-0.04238

0.02256

0.00000

9

0.04786

-0.04333

0.00000

10

0.07404

0.01245

0.00000

11

0.03075

0.03534

0.00000

12

-0.01811

-0.04763

0.00000

13

-0.02292

0.03301

0.00000

14

-0.03229

-0.02260

0.00000

15

-0.04971

-0.04102

0.00000

16

0.01906

0.00221

0.00000

17

0.00926

0.03659

0.00000

18

-0.04131

-0.06059

0.00000

19

-0.04745

-0.09732

0.00000

20

-0.02321

-0.06600

0.00000

21

0.02601

-0.13112

0.00000

22

0.11891

0.16193

0.00000

23

0.02501

0.23935

0.00000

24

-0.18231

0.20052

0.00000

25

-0.28991

-0.08920

0.00000

26

0.16819

-0.24780

0.00000

27

0.01370

-0.10938

0.00000

28

0.04573

0.09375

0.00000

29

0.10973

0.05386

0.00000

30

-0.01706

-0.08591

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons