Theoretical spectral database of polycyclic aromatic hydrocarbons

Benzo[a]pyrene (C20H12)

General Molecule Info

Charge: 1

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

Electronic States

Energy From

Energy
(eV)
-767.76252

Description
T1

Multiplicity
3

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Dipole Moments

mu_x
(Debye)
-0.02477 mu_y
(Debye)
-0.49378 mu_z
(Debye)
0.00000

Energy To

Energy
(eV)
-768.18063

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry

Theory Level

Element
and
Basis Sets
4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Rotational Constants

a
(cm-1)
0.02857 b
(cm-1)
0.00852 c
(cm-1)
0.00656 wilson
dj
wilson
djk
wilson
dk

nielsen
dj
nielsen
djk
nielsen
dk
nielsen
d_j
nielsen
r5
nielsen
r6

Dipole Moments

mu_x
(Debye)
-0.12448 mu_y
(Debye)
-0.13148 mu_z
(Debye)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Energy
(eV)
0.41810

Back