Loading...
Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Benzene- (C6H6-)
Molecular Formula
C6H6-
Mass
78.046950 u.
InChIKey
NGYFGCHOHXXGRI-UHFFFAOYSA-N
InChI
1S/C6H6/c1-2-4-6-5-3-1/h1-6H/q-1
Related Molecules
OPTIMIZE C6H6-/-1 DFT+D/B3LYP/D95V**
Theory Level Options
Disp= Grimme-D3(BJ)
Ex+Corr= B3LYP
BasisSets= D95V** (6D, 7F)
Exchange-Correlation
IExCor= 402
DFT= T
Ex+Corr= B3LYP
ExCW= 0
ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000
ScalE2= 1.000000 1.000000
Basis Sets
BasisSets= D95V** (6D, 7F)
Electronic States :

Task: OPTIMIZE C6H6-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-232.232833

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.183032 b
0.182449 c
0.091370