In the present study,the density functional theory(DFT)method(B3LYP)was performed to investigate the equilibrium geometry and vibrational spectra of caffeic acid. On the basis of optimized structure,the harmonic fields,vibrational frequencies and infrared intensities were calculated at B3LYP level with 6-311++G**basis set. A normal coordinate analysis was carried out using GF matrix method developed by Wilson. The assignment of fundamental vibrations for caffeic acid molecule was obtained according to the potential energy distributions(PEDs).%本文采用DFT方法（B3LYP）研究了咖啡酸分子的平衡几何构型和振动光谱。在B3LYP水平上，以6-311＋＋G**为基组计算了其平衡构型下的谐振动力场﹑振动频率和振动强度。使用Wilson的GF矩阵方法对其进行了简正坐标分析，依据所得的势能分布（PEDs）对咖啡酸分子的振动基频进行了合理的理论归属。
展开▼
