Charge distributions and chemical effects. XXIX. On the vibrational energies of chair and boat cyclohexane

Abstract

Local symmetry force field calculations are presented for the chair and boat forms of cyclohexane and the assignments of frequencies are given. The calculated zero-point and thermal vibrational energies indicate a near invariance of total vibrational energy with respect to chair–boat conformational changes of the cyclohexane ring, thus confirming results of similar nature derived from earlier theoretical thermochemical analyses.