The molecular structure of vincamine was optimized by density functional theory(DFT) B3LYP, B3PW91, MPW1PW91, PBE1PBE, PBEPBE methods with 6-311++G(2d, 2p) basis set.The geometric parameters, infrared absorption spectrum, frontier molecular orbital, energy gap and thermodynamic parameters of vincamine were calculated and analyzed.In addition, the infrared absorption spectrum of vincamine was determined by pellet technique method.The results show that the molecular structure of vincamine is similar to that of X single crystal, and the theoretical infrared absorption spectrum is consistent with the experimental results.There are 150 vibration modes under the five theoretical levels.The frontier orbital theory analysis shows that the ability of the vincamine molecule to obtain electrons is strong.This study can provide a theoretical reference for the structural analysis, spectral analysis and quantitative structure-activity relationship of vincamine.