Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzo[c]phenanthrene- (C18H12-)

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

Electronic States :

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

Energy
(eV)
-693.330372

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.026524 b
0.011643 c
0.008201

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