The 3-bromo-6-methyl pyridoxine is a new derivative of the pyridoxine, and there is no report on the research of the conformation, spectrum and thermodynamic properties. Using the Gaussian03 computational procedures in the B3LYP/6-311 ＋＋ G^＊＊ level to optimize and calculate the frequency and the thermodynamic properties, we get their infrared spectroscopy, heat capacity, entropy, enthalpy and other relationship function between the thermodynamic properties and the temperature. It is helpful to synthesis the Pyridoxine compounds and to research other characteristics.