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)

923.59900

IR Intesity
(km/mol)

1.89000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.21200

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.00545

2

0.00000

0.00000

-0.02855

3

0.00000

0.00000

-0.00276

4

0.00000

0.00000

0.03714

5

0.00000

0.00000

-0.00402

6

0.00000

0.00000

0.00893

7

0.00000

0.00000

0.00806

8

0.00000

0.00000

-0.11459

9

0.00000

0.00000

-0.00008

10

0.00000

0.00000

-0.00400

11

0.00000

0.00000

-0.01352

12

0.00000

0.00000

0.08136

13

0.00000

0.00000

0.00410

14

0.00000

0.00000

-0.00337

15

0.00000

0.00000

-0.01225

16

0.00000

0.00000

0.00068

17

0.00000

0.00000

0.01604

18

0.00000

0.00000

-0.00064

19

0.00000

0.00000

-0.02571

20

0.00000

0.00000

0.10293

21

0.00000

0.00000

0.00912

22

0.00000

0.00000

0.00565

23

0.00000

0.00000

0.67359

24

0.00000

0.00000

-0.03025

25

0.00000

0.00000

0.02965

26

0.00000

0.00000

-0.48435

27

0.00000

0.00000

0.03737

28

0.00000

0.00000

0.01523

29

0.00000

0.00000

-0.12326

30

0.00000

0.00000

0.05233

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Theoretical spectral database of polycyclic aromatic hydrocarbons