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 From

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

Energy To

Energy
(eV)
-462.45186

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry

Theory Level

Element
and
Basis Sets
4-31g

Symmetry Group
C2v

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

Rotational Constants
a
(cm-1)
0.04727 b
(cm-1)
0.03942 c
(cm-1)
0.02167 wilson
dj
 wilson
djk
 wilson
dk
nielsen
dj
 nielsen
djk
 nielsen
dk
 nielsen
d_j
 nielsen
r5
 nielsen
r6

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.01975

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy
(eV)
-0.22719

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Theoretical spectral database of polycyclic aromatic hydrocarbons