Theoretical spectral database of polycyclic aromatic hydrocarbons

Acenaphthylene (C12H8)

General Molecule Info

Charge: -1

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

Electronic States

Energy From

Energy
(eV)
-460.74501

Description
S1

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)

Dipole Moments

mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.56008

Energy To

Energy
(eV)
-461.21366

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)
0.05139 b
(cm-1)
0.03981 c
(cm-1)
0.02243 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)
-0.36522

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy
(eV)
0.46864

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