Five novel diazido-substituted tetrazole tautomers/rotamers (CN 10 ) of 1,5-diazido-tetrazole and 2,5-diazido-tetrazole were devised. The molecular geometries were fully optimized at B3LYP/6-311++G(d) level. The electronic structures, harmonic vibrational frequencies and thermodynamic properties were investigated for the optimized structure at the same level. The order of stability predicted at MP2/6-311++G(d) level were III > IV > V > I > II. Finally, the detonation performance was compared with that of TNT and RDX explosives. The results show that CN 10 could be a novel potential high energetic density compounds (HEDC) candidate when it is successfully synthesized.