Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzo[a]pyrene+ (C20H12+)

Molecular Formula	C20H12+
Mass	252.093900 u.
InChIKey	LMSYSOADTLQARA-UHFFFAOYSA-N
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
Related Molecules

Electronic States :

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

Energy
(eV)
-769.338010

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.028440 b
0.008501 c
0.006545

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