Substituted Methanes. XXI. Calculated and Observed Wave Numbers, and Calculated Thermodynamic Properties, for Bromodeuteromethane and Bromodideuteromethane

Using potential energy constants obtained from CH3Br and CD3Br, wave numbers (fundamentals) for CH2DBr and CHD2Br were calculated by means of the Wilson FG matrix method with a potential energy function containing all possible second degree terms. The calculated values of the wave numbers were then used to assign existing infrared and Raman spectral data for these molecules. Then the heat content, free energy, entropy, and heat capacity for the ideal gaseous state at 1 atmos pressure were calculated for 12 temperatures from 100 to 1000°K with a rigid rotator, harmonic oscillator approximation.