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)

1185.30200

IR Intesity
(km/mol)

27.98400

Eigenvectors

Diff mu X
(Debye)

-0.81300

Diff mu Y
(Debye)

0.04000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00397

-0.00503

0.00000

2

-0.00120

-0.00366

0.00000

3

0.02403

-0.02185

0.00000

4

-0.04099

-0.01937

0.00000

5

-0.01645

0.00540

0.00000

6

0.01485

0.01262

0.00000

7

0.04118

0.01391

0.00000

8

0.03874

-0.05174

0.00000

9

0.00610

-0.01461

0.00000

10

0.00747

0.00599

0.00000

11

-0.02837

0.03068

0.00000

12

-0.01464

0.04486

0.00000

13

-0.01214

0.01353

0.00000

14

0.00366

-0.00560

0.00000

15

-0.01501

-0.06299

0.00000

16

-0.01175

0.02482

0.00000

17

0.05123

-0.00424

0.00000

18

-0.05996

0.00999

0.00000

19

0.00694

0.00091

0.00000

20

0.02756

0.10182

0.00000

21

-0.02353

-0.11559

0.00000

22

0.01158

0.01433

0.00000

23

-0.04196

-0.31899

0.00000

24

-0.12122

0.12747

0.00000

25

0.03494

0.00136

0.00000

26

-0.22967

0.28635

0.00000

27

0.12534

-0.22545

0.00000

28

0.05386

0.22792

0.00000

29

0.45210

0.07581

0.00000

30

-0.18547

0.14909

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons