根据Green等对卤代吡啶振动光谱所进行的归属,本文对2,6-二氯、3,5-二氯、3,5-二溴、2,4,6-三氟和2,4,6-三氯等五个C_2类卤代吡啶分子第一次进行了简正坐标计算,计算了这些分子的简正振动频率及其势能分布,简正振动模式,并对每个分子得到一套价力场力常数。同时根据所计算的势能分布,从内坐标的角度,对各个基频振动进行了直观的、具体的指定. According to Green and other halogenated pyridine vibration spectra attribution, this paper 2,6-dichloro, 3,5-dichloro, 3,5-dibromo, 2,4,6-trifluoro and 2,4, For the first time, five C 2 halopyridine molecules, such as 6-trichloride, were calculated by their simple coordinates. The normal vibrational frequencies and potential energy distributions, the normal vibrational modes of these molecules were calculated and a set of Force field constant. At the same time, according to the calculated distribution of potential energy, the vibration of each fundamental frequency is specified intuitively and concretely from the perspective of internal coordinates.