Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzo[e]pyrene+ (C20H12+)

Molecular Formula	C20H12+
Mass	252.093900 u.
InChIKey	NWKIGHUPJQKVDU-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)
-769.330016

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.016959 b
0.012911 c
0.007331

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