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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
XNEULRUULZZOEB-UHFFFAOYSA-N
InChI
1S/C6H6/c1-2-4-6-5-3-1/h1-6H/q+2
Related Molecules
Electronic States :




 
States found : 4

Task: OPTIMIZE C6H6++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-231.406494

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.179986 b
0.179986 c
0.089993

Task: FREQUENCIES C6H6++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-231.406494

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.179986 b
0.179986 c
0.089993

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C6H6++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-231.387449

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.194406 b
0.164629 c
0.089141

Task: FREQUENCIES C6H6++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-231.387449

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.194406 b
0.164629 c
0.089141

Vibration Analisys

Harmonic: link
Anharmonic: None