Article

Journal of Structural Chemistry

, Volume 47, Issue 2, pp 232-240

Ab initio vibrational analysis of hexafluoroethane C2F6

  • G. R. De MaréAffiliated withBrussels Free University
  • , Yu. N. PanchenkoAffiliated withM. V. Lomonosov Moscow State University

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Abstract

Quantum mechanical geometry optimizations and the calculation of vibrational frequencies of hexafluoroethane have been performed at the HF/6-31G*, MP2/6-31G*, CCSD/cc-pVDZ, and B3LYP/6-31G* levels. The force fields obtained were scaled. The necessity is stressed of carrying out the detailed analysis of the vibrational spectra of small reference molecules to determine sets of scale factors which are transferable to quantum mechanical force fields of large molecules for the purpose of predicting their vibrational spectra.

Keywords

hexafluoroethane quantum mechanical molecular force field scale factors