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)

1517.83100

IR Intesity
(km/mol)

23.79900

Eigenvectors

Diff mu X
(Debye)

-0.31100

Diff mu Y
(Debye)

-0.68300

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.03738

0.08868

0.00000

2

0.00933

0.01983

0.00000

3

-0.00679

-0.06369

0.00000

4

-0.03098

0.04175

0.00000

5

-0.04487

-0.01295

0.00000

6

0.04285

-0.00856

0.00000

7

0.03218

-0.01135

0.00000

8

0.00159

-0.08207

0.00000

9

-0.01075

-0.02685

0.00000

10

-0.03942

-0.05636

0.00000

11

-0.01461

0.02656

0.00000

12

0.00850

0.03059

0.00000

13

0.04111

-0.02159

0.00000

14

0.00466

0.04336

0.00000

15

-0.04063

0.01287

0.00000

16

0.01086

0.03756

0.00000

17

0.05951

-0.01800

0.00000

18

-0.03761

0.00068

0.00000

19

-0.06892

-0.32313

0.00000

20

-0.03247

-0.13485

0.00000

21

0.04342

0.17013

0.00000

22

0.04097

0.23144

0.00000

23

0.10035

0.22951

0.00000

24

-0.11976

0.15127

0.00000

25

-0.02678

0.04007

0.00000

26

0.00103

0.04615

0.00000

27

0.03448

-0.08119

0.00000

28

-0.07387

-0.21540

0.00000

29

-0.16237

-0.06816

0.00000

30

-0.00195

-0.05118

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons