Acenaphthene (C12H10)

General Molecule Info

Charge: 1

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

Electronic States

Energy
(eV)

-461.99787

Description
S0

Multiplicity
1

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)

0.04750
b
(cm-1)

0.03894
c
(cm-1)

0.02157

Dipole Moments

mu_x
(Debye)

0.00002
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.19779

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1079.69900

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

-0.00001

0.00000

3

0.00000

0.00760

0.00000

4

0.00000

-0.00760

0.00000

5

0.00000

-0.03239

0.00000

6

0.00000

0.03243

0.00000

7

0.00000

-0.06809

0.00000

8

0.00000

0.06813

0.00000

9

0.00000

0.08780

0.00000

10

0.00000

-0.08786

0.00000

11

0.00000

0.00465

0.00000

12

0.00000

-0.00465

0.00000

13

0.00000

0.12566

0.00000

14

0.00000

-0.12586

0.00000

15

0.00000

0.34198

0.00000

16

0.00000

-0.34214

0.00000

17

0.00000

-0.44885

0.00000

18

0.00000

0.44912

0.00000

19

0.02213

-0.00069

0.00999

20

-0.02213

-0.00069

-0.00999

21

0.02212

0.00069

-0.00998

22

-0.02212

0.00069

0.00998

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Theoretical spectral database of polycyclic aromatic hydrocarbons