The heats of formation of NF3 ,NF5 ,NFO,NFO2 ,NF3 O,N2 F2 ,N2 F4 ,N3 F,NF3 BF3 ,NFOBF3 ,NFO2 BF3 and NF3 OBF3 were calculated using atomization reaction (AR),formation reaction (FR)at the G3,G3 (X)(X = B3,MP2 and MP2B3),B3LYP/CC-PVTZ and CBS-4M levels,and the thermodynamic functions of these compounds were calculated under G3 level.Results show that FR in conjunction with the G3 theory can accurately evaluate the heats of formation of these compounds. The results agree well with the experimental data,showing that G3 is suitable for calculating the thermodynamic functions of these compounds.