Theoretical spectral database of polycyclic aromatic hydrocarbons

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Triphenylene (C18H12)

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

Electronic States :

Task: OPTIMIZE C18H12/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-693.333524

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.017043 b
0.017043 c
0.008521

Task: FREQUENCIES C18H12/0 DFT+D/B3LYP/D95V**