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)

-692.28444

Description
S0

Multiplicity
1

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)

0.00854
c
(cm-1)

0.00701

Dipole Moments

mu_x
(Debye)

0.02298
mu_y
(Debye)

-0.00245
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

595.35800

IR Intesity
(km/mol)

1.68400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.20000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.04451

2

0.00000

0.00000

-0.05979

3

0.00000

0.00000

-0.03029

4

0.00000

0.00000

-0.00866

5

0.00000

0.00000

-0.03272

6

0.00000

0.00000

0.05480

7

0.00000

0.00000

-0.01762

8

0.00000

0.00000

0.07686

9

0.00000

0.00000

-0.06510

10

0.00000

0.00000

0.06027

11

0.00000

0.00000

0.06384

12

0.00000

0.00000

-0.07753

13

0.00000

0.00000

0.07830

14

0.00000

0.00000

-0.07276

15

0.00000

0.00000

-0.04486

16

0.00000

0.00000

0.07599

17

0.00000

0.00000

-0.06955

18

0.00000

0.00000

0.05473

19

0.00000

0.00000

0.14323

20

0.00000

0.00000

-0.09550

21

0.00000

0.00000

-0.09394

22

0.00000

0.00000

0.02786

23

0.00000

0.00000

0.11340

24

0.00000

0.00000

0.18204

25

0.00000

0.00000

-0.21575

26

0.00000

0.00000

-0.20386

27

0.00000

0.00000

-0.13724

28

0.00000

0.00000

0.12463

29

0.00000

0.00000

-0.21918

30

0.00000

0.00000

0.01207

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Theoretical spectral database of polycyclic aromatic hydrocarbons