Acenaphthene (C12H10)

General Molecule Info

Charge: 2

Inchi:1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2/q+2

Electronic States

Energy
(eV)

-462.67905

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.04694
b
(cm-1)

0.03882
c
(cm-1)

0.02141

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.82674

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

71.71600

IR Intesity
(km/mol)

0.00000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.00000

2

0.00000

0.00000

0.00000

3

0.00000

-0.00422

0.00000

4

0.00000

0.00422

0.00000

5

0.00000

-0.02607

0.00000

6

0.00000

0.02607

0.00000

7

0.00000

-0.01431

0.00000

8

0.00000

0.01431

0.00000

9

0.00000

-0.03530

0.00000

10

0.00000

0.03530

0.00000

11

0.00000

-0.12875

0.00000

12

0.00000

0.12875

0.00000

13

0.00000

-0.03674

0.00000

14

0.00000

0.03674

0.00000

15

0.00000

-0.01115

0.00000

16

0.00000

0.01115

0.00000

17

0.00000

-0.05754

0.00000

18

0.00000

0.05754

0.00000

19

0.15963

-0.29430

-0.14861

20

-0.15963

-0.29430

0.14861

21

0.15963

0.29430

0.14861

22

-0.15963

0.29430

-0.14861

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Theoretical spectral database of polycyclic aromatic hydrocarbons