The thermodynamic properties for some metal-containing(Cu,Fe,Pb,Cr,Sn,Ge) diatomic molecules were studied by density functional theory (DFT) method at B3LYP/6-311G(d,p) and B3LYP/SDD levels and statistical mechanical method based on Morse potential in 300K-5000K. Results show that the heat capacity and entropy obtained CuO,CuCl,FeO and CrO diatomic molecules are in a good agreement with reference data with the deviation of no more than 0.7(J·K^-1·mol^-1),and the entropy variations for GeX,SnX and PbX (X= S,Se,Te) are less than 0.75% in comparison with the reference data.