实验测量了2-巯基-5-甲基-1,3,4-噻二唑分子的拉曼和红外光谱,采用B3LYP混合泛函和6-31+G(d,p)基函数组,计算了该分子的最稳定构型和振动频率。以实验频率为标准采用简正振动分析方法得到了该分子各振动频率的势能分布,从而对其振动频率归属做出了全面地指认。 The Raman and infrared spectra of 2-mercapto-5-methyl-1,3,4-thiadiazole were measured experimentally. The B3LYP mixed functional and 6-31 + G (d, p) The most stable configuration of the molecule and the frequency of vibration. Based on the experimental frequency, the potential energy distribution of each vibrational frequency of the molecule is obtained by the method of normal vibration analysis, and the vibration frequency of the molecule is assigned.