Acenaphthylene (C12H8)

General Molecule Info

Charge: 2

Inchi:1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H/q+2

Electronic States

Energy From

Energy
(eV)
-461.21366

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)
0.05139 b
(cm-1)
0.03981 c
(cm-1)
0.02243

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.36522

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy To

Energy
(eV)
-461.48811

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry

Theory Level

Element
and
Basis Sets
4-31g

Symmetry Group

Symmetry Elements
S0

Rotational Constants
a
(cm-1)
0.05036 b
(cm-1)
0.04065 c
(cm-1)
0.02249 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)
0.14723

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy
(eV)
0.27445

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons