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本文用半经验 Ａ Ｍ１ 方法优化了六硝基六氮杂异伍兹烷（ Ｈ Ｎ Ｉ Ｗ） 的几何构型，进行了振动频率计算与分析。针对－ Ｎ Ｏ２ 强吸收频率的归属进行了讨论，并与实验测得的红外光谱作了比较。由集居数分析讨论了分子结构的稳定性，用自然键轨道方法和键级判定法分析了 Ｎ－ Ｎ Ｏ２ 的成键特征。
The semi-empirical A M1 method was used to optimize the geometry of hexanitrohexaazaisowurtzitane (H N I W), and the vibration frequencies were calculated and analyzed. Attribution of the strong absorption frequency of - N O2 was discussed and compared with the experimental infrared spectra. The stability of the molecular structure was discussed by the population number analysis. The bonding characteristics of N-N O2 were analyzed by using the natural bond orbital method and the key-level determination method.