Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzo[e]pyrene- (C20H12-)

Molecular Formula	C20H12-
Mass	252.093900 u.
InChIKey	MVBHUKWKOOWHAU-UHFFFAOYSA-N
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/q-1
Related Molecules

Electronic States :

Task: OPTIMIZE C20H12-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-769.596735

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.016809 b
0.012849 c
0.007282

Task: FREQUENCIES C20H12-/-1 DFT+D/B3LYP/D95V**