Sorry, I lost your molecule, please back up and select it again.
Potential Energy Points for Internal Rotation for ()
B3LYP/6-31+G**
| Angle |
Energy |
Relative Energy |
| hartrees |
(kJ mol-1) |
(cm-1) |
Experimental values
| Angle |
Energy |
Relative Energy |
| hartrees |
(kJ mol-1) |
(cm-1) |
Atoms in torsion are , , ,
When the four atoms are cis 
the angle is 0 degrees.
When the four atoms are trans 
the angle is 180 degrees.
The rotor type is
The following picture shows the atom numbering. The picture may not be oriented correctly.
The following graph shows the energy (in cm-1)
as a function of the torsion angle (in degrees).
