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)

278.00800

IR Intesity
(km/mol)

0.74000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.13200

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.05743

2

0.00000

0.00000

0.09086

3

0.00000

0.00000

0.05497

4

0.00000

0.00000

0.09894

5

0.00000

0.00000

-0.07359

6

0.00000

0.00000

-0.02621

7

0.00000

0.00000

0.06290

8

0.00000

0.00000

-0.03169

9

0.00000

0.00000

-0.02391

10

0.00000

0.00000

-0.07739

11

0.00000

0.00000

0.02965

12

0.00000

0.00000

-0.10599

13

0.00000

0.00000

0.07740

14

0.00000

0.00000

0.00131

15

0.00000

0.00000

0.01068

16

0.00000

0.00000

-0.06083

17

0.00000

0.00000

0.00241

18

0.00000

0.00000

0.06024

19

0.00000

0.00000

-0.11170

20

0.00000

0.00000

0.12041

21

0.00000

0.00000

-0.01249

22

0.00000

0.00000

-0.12599

23

0.00000

0.00000

-0.12549

24

0.00000

0.00000

0.18245

25

0.00000

0.00000

0.01189

26

0.00000

0.00000

-0.26168

27

0.00000

0.00000

0.00382

28

0.00000

0.00000

-0.14156

29

0.00000

0.00000

-0.00946

30

0.00000

0.00000

0.08515

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Theoretical spectral database of polycyclic aromatic hydrocarbons