Firstly, the molecular geometry, electronic structure, IR spectra and thermodynamic properties of octahydro4,3,5,7-tetranitro-l,3,5,7-tetrazocine (HMX) are obtained using density functional theory (DFT) method at B3LYP 76-3 1 1++ G * * lever.

• 首先，用密度泛函理论(DFT)B3LYP方法，取6-311++G~(**)基组，研究环四甲撑四硝胺(HMX)分子的几何构型、电子结构、IR谱和热力学性质。