Scaled quantum mechanical (SQM) force field and vibrational assignment for cyclohexane

Erzsébet Mátrai, Pál Császár, Géza Fogarasi, Miklós Gál

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16 Citations (Scopus)


The complete harmonic force field of cyclohexane has been calculated ab initio, using the split valence 4-21 Gaussian basis set. To account for systematic errors, the ab initio force constants were scaled empirically. Altogether seven scale factors were used in this procedure, whose values were mainly based on previous results on cyclobutane. The scaled quantum mechanical (SQM) force field obtained this way reproduces the fundamental frequencies of cyclohexane and several of its isotopomers with mean deviations of below 10 cm-1. The results are in excellent overall agreement with and support previous assignments and only a few minor modifications and additions are suggested.

Original languageEnglish
Pages (from-to)425-433
Number of pages9
JournalSpectrochimica Acta Part A: Molecular Spectroscopy
Issue number3
Publication statusPublished - 1985

ASJC Scopus subject areas

  • Engineering(all)

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