Seven high-nitrogen energetic compounds were devised: C(N₃)₄, B(N₃)₃, N(N₃)₃; CC(N₃)₄, BN(N₃)₄, NN(N₃)₄ and CC(N₃)₆, which are structurally similar to CH₄, BH₃, NH₃ and C₂H₄. The molecular geometries, IR spectra, bond order and frontier orbital energies of these compounds were obtained at B3PW91/6-311+G(d) level of theory. The calculated results show that they were stable on the related potential energy surface. The theoretical spectrum agreed well with the experimental value. According to the results of bond orders, we could predict that the possible primary decomposition reactions of the title compounds may be the elimination of azido group or the center bond breaking. The heat of formation, density and detonation performance of the above compounds were obtained. These results indicate that almost all titled compounds have potential applications in the field of high energy density materials. 