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)

165.00800

IR Intesity
(km/mol)

3.60700

Eigenvectors

Diff mu X
(Debye)

-0.19400

Diff mu Y
(Debye)

0.21800

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.05135

-0.02640

0.00000

2

-0.04130

0.00618

0.00000

3

-0.06683

-0.00144

0.00000

4

-0.06376

-0.00237

0.00000

5

-0.02441

-0.03203

0.00000

6

-0.01620

-0.00711

0.00000

7

-0.03701

0.01960

0.00000

8

-0.04635

-0.02497

0.00000

9

0.01513

-0.07373

0.00000

10

0.04145

0.00620

0.00000

11

-0.00713

-0.00333

0.00000

12

-0.01562

-0.02110

0.00000

13

0.06592

-0.06388

0.00000

14

0.07802

-0.02890

0.00000

15

-0.01502

0.08235

0.00000

16

0.03967

0.09856

0.00000

17

0.06939

0.06253

0.00000

18

0.04903

0.00917

0.00000

19

-0.05584

-0.04080

0.00000

20

-0.03469

0.02923

0.00000

21

0.00294

-0.12040

0.00000

22

0.05513

0.05039

0.00000

23

-0.05362

-0.05037

0.00000

24

0.09145

-0.09090

0.00000

25

0.10741

-0.02265

0.00000

26

-0.00217

-0.03436

0.00000

27

-0.04106

0.11277

0.00000

28

0.05171

0.13310

0.00000

29

0.11136

0.07036

0.00000

30

0.08145

-0.02829

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons