Benzo[e]pyrene (C20H12)

General Molecule Info

Charge: 0

Inchi:1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H

Electronic States

Energy From

Energy
(eV)
-768.42040

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)
0.01688 b
(cm-1)
0.01288 c
(cm-1)
0.00730

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.55919

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy To

Energy
(eV)
-768.17180

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)
0.01701 b
(cm-1)
0.01294 c
(cm-1)
0.00735 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)
0.49136

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy
(eV)
-0.24859

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Theoretical spectral database of polycyclic aromatic hydrocarbons