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)

843.99300

IR Intesity
(km/mol)

20.99800

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.70500

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.01327

2

0.00000

0.00000

0.02607

3

0.00000

0.00000

-0.04614

4

0.00000

0.00000

0.06844

5

0.00000

0.00000

-0.02029

6

0.00000

0.00000

-0.01613

7

0.00000

0.00000

0.01740

8

0.00000

0.00000

-0.07739

9

0.00000

0.00000

0.01382

10

0.00000

0.00000

0.00516

11

0.00000

0.00000

0.06897

12

0.00000

0.00000

-0.07452

13

0.00000

0.00000

0.01711

14

0.00000

0.00000

0.00049

15

0.00000

0.00000

-0.02832

16

0.00000

0.00000

-0.04145

17

0.00000

0.00000

-0.00343

18

0.00000

0.00000

-0.00408

19

0.00000

0.00000

0.06357

20

0.00000

0.00000

-0.27904

21

0.00000

0.00000

-0.09235

22

0.00000

0.00000

0.03019

23

0.00000

0.00000

0.46801

24

0.00000

0.00000

-0.11029

25

0.00000

0.00000

-0.05632

26

0.00000

0.00000

0.44405

27

0.00000

0.00000

0.21350

28

0.00000

0.00000

0.25053

29

0.00000

0.00000

0.13277

30

0.00000

0.00000

-0.09977

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Theoretical spectral database of polycyclic aromatic hydrocarbons