Theoretical spectral database of polycyclic aromatic hydrocarbons

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Ovalene- (C32H14-)

Molecular Formula	C32H14-
Mass	398.109550 u.
InChIKey	VSUUHBGPLOIWJM-UHFFFAOYSA-N
InChI	1S/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H/q-1
Related Molecules

Electronic States :

Task: OPTIMIZE C32H14-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-1228.319167

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007925 b
0.004852 c
0.003009

Task: FREQUENCIES C32H14-/-1 DFT+D/B3LYP/D95V**