Abstract
The equilibrium structures, vibrational spectra, and heats of formation for CH3OCl and CH3ClO have been estimated using high levels of ab initio molecular orbital theory. The lowest energy isomer is found to be CH3OCl, and its heat of formation is estimated to be −13.5±2 kcal mol−1, in good agreement with bond additivity estimates. Results for the CH3ClO isomer are presented for the first time, and it is found to be 40.5 kcal mol−1 higher in energy relative to CH3OCl. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 29–35, 1999
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