, Volume 47, Issue 2, pp 232-240

Ab initio vibrational analysis of hexafluoroethane C2F6

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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.

The article was translated by the authors.
Original Russian Text Copyright © 2006 by G. R. De Maré and Yu. N. Panchenko
Translated from Zhurnal Strukturnoi Khimii, Vol. 47, No. 2, pp. 240–248, March–April, 2006.