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)

-691.62999

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)

0.03982
b
(cm-1)

0.00842
c
(cm-1)

0.00695

Dipole Moments

mu_x
(Debye)

-0.27351
mu_y
(Debye)

0.67795
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

435.12700

IR Intesity
(km/mol)

20.85300

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.70300

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.05650

2

0.00000

0.00000

0.07832

3

0.00000

0.00000

-0.03770

4

0.00000

0.00000

-0.03569

5

0.00000

0.00000

-0.11932

6

0.00000

0.00000

-0.12047

7

0.00000

0.00000

0.00799

8

0.00000

0.00000

-0.01633

9

0.00000

0.00000

0.06348

10

0.00000

0.00000

0.05622

11

0.00000

0.00000

0.04624

12

0.00000

0.00000

-0.00584

13

0.00000

0.00000

-0.02765

14

0.00000

0.00000

-0.01710

15

0.00000

0.00000

-0.02054

16

0.00000

0.00000

0.03620

17

0.00000

0.00000

-0.03094

18

0.00000

0.00000

0.00324

19

0.00000

0.00000

0.28583

20

0.00000

0.00000

0.32960

21

0.00000

0.00000

0.26991

22

0.00000

0.00000

0.23857

23

0.00000

0.00000

0.01684

24

0.00000

0.00000

-0.01865

25

0.00000

0.00000

0.01394

26

0.00000

0.00000

-0.01847

27

0.00000

0.00000

-0.09329

28

0.00000

0.00000

0.08754

29

0.00000

0.00000

-0.09037

30

0.00000

0.00000

-0.02845

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Theoretical spectral database of polycyclic aromatic hydrocarbons