利用密度泛函理论(density functional theory, DFT) 在B3LYP/6-311G(d, p)水平上对2-吡啶甲醇分子进行了结构优化和频率计算, 得到了该分子的稳定构型和全部振动模式。 通过与吡啶分子的结构参数以及相关文献数据的对比, 发现理论值与实验值相吻合。 理论计算和实验测得的红外光谱数据的比较分析表明, 理论计算与实验测量结果符合得较好, 并对2-吡啶甲醇分子的振动模式进行了归属。

Using density functional theory (DFT), geometry optimizations and frequencies calculation of 2-pyridinemethanol were performed at B3LYP/6-311G(d, p) level, the stable structure and complete vibrational modes of 2-pyridinemethanol were attained. The calculated geometric parameters are in good agreement with the reported experimental measurement of pyridine and the reported data of pertinent literature. When comparing the calculated IR data with those reported by experiments, it was found that the calculated results are in good agreement with the experimental results. Finally, the vibrational modes of 2-pyridinemethanol molecule were assigned.