First-principles DFT study of the structural, electronic and vibrational properties of azidopentazole

In this Letter we report a density functional all-electron calculation of the structural and electronic properties of the polynitrogen high-energy molecule, azidopentazole (N8). We have also performed a vibrational analysis to determine the IR and Raman spectra. Our calculated geometrical properties and vibrational frequencies are in good agreement with previous ab initio and density functional calculations. The weaker IR modes show a different relative ordering than previously reported. We also report calculated Raman intensities for azidopentazole.