Anthanthrene (C22H12)

General Molecule Info

Charge: 2

Inchi:1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H/q+2

Electronic States

Energy From

Energy
(eV)
-844.32045

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Rotational Constants
a
(cm-1)
0.02100 b
(cm-1)
0.00820 c
(cm-1)
0.00590

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy To

Energy
(eV)
-844.57197

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry

Theory Level

Element
and
Basis Sets
4-31g

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Rotational Constants
a
(cm-1)
0.02099 b
(cm-1)
0.00812 c
(cm-1)
0.00585 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)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy
(eV)
0.25152

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Theoretical spectral database of polycyclic aromatic hydrocarbons