Effect of basic set quality and electron correlation on the scale factors of a harmonic force field

The completely optimized structure and harmonic force field of s‐trans‐buta‐1,3‐diene are reported at the MP2/6‐31G and MP2/6‐31G* levels of computation. Sets of empirical scale factors for the calculated force fields are derived and compared with the corresponding values computed at the RHF/4‐31G and RHF/6‐31G levels. Changes in the scale factors for this series of force fields are discussed. The vibrational frequencies are also reported for thirteen isotopomers of s‐trans‐buta‐1,3‐diene using the MP2/6‐31G* force field. Some characteristics of the gauche and cis forms of buta‐1,3‐diene are also given.

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