Determination of the Fundamental Frequencies of Fluorochloro-Derivatives of Ethane and Its Application to Calculate Ideal Gas Heat Capacities

Quantum mechanical calculations for all fluorochloro-derivatives of ethane were performed. It was shown that the B3LYP/cc-pVDZ density functionalmethod and single-point MP2/cc-pVTZ calculations lead to an accuracy of the molecular data that is sufficient for prediction of ideal gas heat capacities. Finally, reliable experimental heat capacity data reveal that an uncertainty of the heat capacity calculations of ±1.5% or less is achieved.