Journal of Structural Chemistry

, Volume 47, Issue 2, pp 232–240

Ab initio vibrational analysis of hexafluoroethane C2F6

Authors

  • G. R. De Maré
    • Brussels Free University
  • Yu. N. Panchenko
    • M. V. Lomonosov Moscow State University
Article

DOI: 10.1007/s10947-006-0291-y

Cite this article as:
De Maré, G.R. & Panchenko, Y.N. J Struct Chem (2006) 47: 232. doi:10.1007/s10947-006-0291-y

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

hexafluoroethanequantum mechanical molecular force fieldscale factors

Copyright information

© Springer Science+Business Media, Inc. 2006