Theoretical spectral database of polycyclic aromatic hydrocarbons

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Perylene- (C20H12-)

Molecular Formula	C20H12-
Mass	252.093900 u.
InChIKey	AAUNHBHIKLMTPY-UHFFFAOYSA-N
InChI	1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H/q-1
Related Molecules

Electronic States :

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

Energy
(eV)
-769.604063

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.020488 b
0.011030 c
0.007170

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