We explore herein the structure, stability, heat of explosion, density, and the performance properties of amino, nitro, and nitroso substituted tetrazoles and their N-oxides using the density functional theory calculations at the B3LYP/aug-cc-pVDZ level. N-Nitro compounds have lower densities compared with those of C-nitrotetrazoles. Kamlet-Jacob semi-empirical equations were used to calculate the performance properties of designed compounds. The higher performance of tetrazole-N-oxides is due to their higher densities (2.110-2.287 g/cm 3 ). Heat of explosion, stability, density and performance properties are related to the number and relative positions of NO 2 , NH 2 , and NO groups of the tetrazole ring. The designed molecules satisfy the criteria of high energy materials.