Theoretical spectral database of polycyclic aromatic hydrocarbons

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Tetracene- (C18H12-)

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

Electronic States :

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

Energy
(eV)
-693.349524

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.054635 b
0.007002 c
0.006206

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