Abstract
The complete vibrational force fields of benzene, pyridine, pyrimidine, pyrazine and s-triazine have been calculated by combining MINDO/3 semiempirical quantum chemistry with a further empirical correction procedure - the method of scaled quantum mechanical (SQM) force fields. The reproduction of vibrational frequencies is rather modest, with mean deviations of 30 to 40 cm −1 and maximum deviations of up to 100 cm −1. These MINDO/3 SQM force fields can be useful for experimental spectroscopists if no other theoretical information is available to assist the interpretation of the spectra.
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