对7个肼基四唑衍生物进行了HF／6－31G水平的几何构型全优化及MP2／6－31G／／HF／6－31G水平的总能量计算．结果表明，四唑环基本上取平面构型，肼基不与环共面．键长与重叠布居之间不存在平行关系．环上N1和N4原子荷负电多、利于质子化．1H．肼基四唑的HOMO－LUMO能级差（△E）较2H式的大，中性分子的△E教相应的负离子的大．还计算研究了7个标题物的红外光谱并由此求得了它们的热力学性质． Seven hydrazinotetrazole derivatives were fully optimized for HF / 6-31G geometry and total energies calculated for MP2 / 6-31G // HF / 6-31G. The results show that the tetrazole ring basically takes a plane configuration and the hydrazino group is not coplanar with the ring. There is no parallel relationship between bond length and overlapping population. Loads of N1 and N4 atoms in the ring charge negatively and favors protonation. 1H. Hydrazinotetrazole HOMO-LUMO level difference (△ E) than the 2H-type large, neutral △ E teach the corresponding negative ions. The infrared spectra of the seven title objects were also calculated and their thermodynamic properties were obtained.