The fully optimized geometries and electronic structures of seven nitramino derivatives of tetrazole are calculated by ab initio method at HF/6 - 31G* level.

• 运用从头计算法；在HF/6-31G水平下；全优化计算了7种硝氨四唑衍生物的分子几何和电子结构.；结果表明；标题物的四唑环近似为平面构型;