Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzene (C6H6)

Molecular Formula	C6H6
Mass	78.046950 u.
InChIKey	UHOVQNZJYSORNB-UHFFFAOYSA-N
InChI	1S/C6H6/c1-2-4-6-5-3-1/h1-6H
Related Molecules

Electronic States :

Task: OPTIMIZE C6H6/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-232.295184

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.188333 b
0.188333 c
0.094167

Task: FREQUENCIES C6H6/0 DFT+D/B3LYP/D95V**