| Summary: | The synthesis of 5-nitro-2-nitratomethyl-1,2,3,4-tetrazole (<strong>4</strong>) and its full characterization are given here. Compound <strong>4</strong> was synthesized through the nitration of 5-nitro-2-hydroxymethyl-tetrazole (<strong>3</strong>) with fuming nitric acid and acetic anhydride and its structure was characterized by MS, FT-IR, <sup>1</sup>H-NMR and <sup>13</sup>C-NMR techniques. The crystal structure of <strong>4</strong> was determined by X-ray single crystal diffraction analysis. The compound belongs to the orthorhombic system with space group <em>P</em>na2(1), and its crystal parameters were <em>a</em> <em>=</em> 2.121(8) nm, <em>b</em> <em>=</em> 0.5281(19) nm, <em>c</em> <em>=</em> 0.6246(2) nm, <em>Z</em> <em>= </em>4, <em>V </em>= 0.6995(4) nm<sup>3</sup>, <em>D</em>c = 1.805 g/cm<sup>3</sup>, <em>F</em>(000) = 384, <em>μ</em> = 0.174 mm<sup>−1</sup>. A theoretical study of <strong>4</strong> has been performed, using quantum computational density functional theory (B3LYP methods) with 6-31G* basis sets as implemented in the Gaussian 03 program suite. The obtained heat of formation (HOF) for <strong>4</strong> was 228.07 kJ·mol<sup>−1</sup>, the detonation pressure (<em>P</em>) values calculated for <strong>4</strong> was 37.92 GPa, the detonation velocity (<em>D</em>) can reach 9260 m·s<sup>−1</sup>, and the oxygen balance was zero (Q), making <strong>4</strong> a competitive energetic compound.
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