Theoretical spectral database of polycyclic aromatic hydrocarbons

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Pyrene- (C16H10-)

Molecular Formula	C16H10-
Mass	202.078250 u.
InChIKey	JTWUNIWKIPBSEW-UHFFFAOYSA-N
InChI	1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H/q-1
Related Molecules

Electronic States :

Task: OPTIMIZE C16H10-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-615.915069

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.033639 b
0.018145 c
0.011787

Task: FREQUENCIES C16H10-/-1 DFT+D/B3LYP/D95V**