Theoretical spectral database of polycyclic aromatic hydrocarbons

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Phenanthrene+ (C14H10+)

Molecular Formula	C14H10+
Mass	178.078250 u.
InChIKey	VWURVWUUZVSSDJ-UHFFFAOYSA-N
InChI	1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H/q+1
Related Molecules

Electronic States :

Task: OPTIMIZE C14H10+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-539.381010

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.054466 b
0.018078 c
0.013573

Task: FREQUENCIES C14H10+/1 DFT+D/B3LYP/D95V**