Introduction (1, 4)
Molecular geometries, molecular orbital wavefunctions, partial atomic
charges, electrostatic potentials, and vibrational frequencies were
calculated for hydrogen chloride, ozone, and 2, 2'-chloro biphenyl. In
addition to these properties, electronic transition energies were
calculated for 2, 2'-chloro biphenyl. All of the properties were
calculated using various levels of theory: semi-empirical (AM1 and PM3),
and ab initio (6-21G, 6-31G, and DZV). The DZV (Double Zeta Valence)
yielded the structural properties for ozone and 2, 2'-chloro biphenyl
with the lowest energy expectation values, though there were
discrepancies between the data obtained using this level of theoretical
calculation and the values reported in the literature. The 6-31G level
of theory gave the lowest energy geometry from hydrogen chloride.
Follow these links for results and discussion for each molecule: