Theoretical spectral database of polycyclic aromatic hydrocarbons

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Acenaphthene (C12H10)

Molecular Formula	C12H10
Mass	154.078250 u.
InChIKey	CWRYPZZKDGJXCA-UHFFFAOYSA-N
InChI	1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2
Related Molecules

Electronic States :

Task: OPTIMIZE C12H10/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-463.416080

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.046712 b
0.039606 c
0.021605

Task: FREQUENCIES C12H10/0 DFT+D/B3LYP/D95V**