Geometry Results
The geometry of ethyl benzene
was calculated using several basis sets. Of the basis
sets used, Double Zeta Valence (DZV) was chosen as the
most optimal geometry configuration since those
calculations resulted in the lowest energy, which
correlates to the most accurate representation of the
actual molecule.
Below is a table of literature values for expected bond lengths for ethyl benzene.
Comparing these literature values to the picture to the right, it is seen that the DZV calculations resulted in determining accurate bond lengths. |