Theoretical spectral database of polycyclic aromatic hydrocarbons

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Acenaphthylene+ (C12H8+)

Molecular Formula	C12H8+
Mass	152.062600 u.
InChIKey	AHKKVMQZUCRBAP-UHFFFAOYSA-N
InChI	1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H/q+1
Related Molecules

Electronic States :

Task: OPTIMIZE C12H8+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-461.905563

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.051137 b
0.039647 c
0.022332

Task: FREQUENCIES C12H8+/1 DFT+D/B3LYP/D95V**