The structures and properties of tetrafluoromethane, hexafluoroethane, and octafluoropropane using the AIMPRO density functional program

The AIMPRO density functional program was used to calculate the structures and properties of the three simplest perfluoroalkanes: tetrafluoromethane, hexafluoroethane, and octafluoropropane. The method reproduces both the molecular structures and the vibrational spectra well. and in addition, has identified a new C₂-symmetry ortho-conformer of octafluoropropane that is approximately 0.525 kcal/mol (2.20 kJ/mol) higher in energy than the well-known C_2v-symmetry global minimum staggered-conformer.