用Onsager模型和密度泛函BLYP方法在6-31G*基组水平上对苯胺分子的几何构型进行了全优化,计算了最优构型的红外光谱.将计算所得的苯胺红外光谱与其Sadtler标准谱进行了比较,用自然键轨道(NBO)方法讨论了氨基的结构,并对红外光谱进行了归属,确定了氨基在苯环上的结构.结果表明,该Onsager模型适于研究液态苯胺分子的结构和红外光谱. The geometries of the aniline molecules were optimized by the Onsager model and the density functional BLYP method at the 6-31G * basis set level, and the IR spectra of the aniline were calculated. The calculated aniline IR spectra were compared with the Sadtler standard The structure of amino group was discussed and the structure of the amino group on the benzene ring was confirmed by the NBO method.The results show that the Onsager model is suitable for the study of the liquid aniline molecule Structure and Infrared Spectroscopy.