利用密度泛函理论（DFT）分别在B3LYP/6-31G＊＊和B3LYP/6-311++G＊＊的计算水平上优化了基态3-羟基丙烯醛分子在双键旋转异构反应过程中的平衡态以及过渡态的几何构型,分析了反应过程中键参数的变化,计算了该反应的内禀反应坐标（IRC）,发现在重排反应途径上存在一个四元环骨架的中间体.通过振动分析对平衡态和过渡态进行了确认,并得到了零点能.计算结果表明,基态3-羟基丙烯醛分子的双键旋转异构反应经过两步完成,第一步反应位垒稍高,第二步反应位垒较低,存在着发生重排反应的可能性. The density functional theory (DFT) was used to optimize the calculation of the ground-state 3-hydroxyproplaldehyde molecules in the double-bond rotational isomerization process at B3LYP / 6-31G ** and B3LYP / 6-311 ++ G ** levels, respectively And the geometry of the transition state, the change of bond parameters during the reaction was analyzed, and the intrinsic reaction coordinate (IRC) of the reaction was calculated. It was found that there exists a four-membered ring intermediate in the rearrangement reaction The equilibrium states and transition states were confirmed by vibration analysis and the zero point energies were obtained.The calculated results showed that the double bond spin-isomerization of ground-state 3-hydroxyproplalone molecules was completed in two steps, High, the second step reaction barrier is low, there is the possibility of rearrangement reaction.