Theoretical spectral database of polycyclic aromatic hydrocarbons

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Chrysene- (C18H12-)

Molecular Formula	C18H12-
Mass	228.093900 u.
InChIKey	PNHVOOBAIVHKRH-UHFFFAOYSA-N
InChI	1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H/q-1
Related Molecules

Electronic States :

Task: OPTIMIZE C18H12-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-693.337974

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.041796 b
0.008613 c
0.007142

Task: FREQUENCIES C18H12-/-1 DFT+D/B3LYP/D95V**