Density functional method was used to investigate the IR spectrum,heat of formation and thermal stability of a new energetic material bis(2,2-dinitropropyl) formal(BDNPF).The detonation velocity and pressure were evaluated by using the Kamlet-Jacobs equations based on the theoretical density and heat of formation.The bond dissociation energies for the weakest bonds were analyzed to investigate the thermal stability of the title compound.The results show that the C(1)-N(1) bond is predicted to be the trigger bond during pyrolysis.The crystal structure obtained by molecular mechanics belongs to the P21 space group,with the lattice parameters to be Z = 2,a = 11.5254,b = 6.2168,c = 9.5000  and ρ= 1.66 g/cm3. Density functional method was used to investigate the IR spectrum, heat of formation and thermal stability of a new energetic material bis (2,2-dinitropropyl) formal (BDNPF). The detonation velocity and pressure were evaluated by using the Kamlet-Jacobs equations based on the theoretical density and heat of formation. The bond dissociation energies for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that the C (1) -N (1) bond is predicted to be the trigger bond during pyrolysis.The crystal structure was obtained by the molecular mechanics belongs to the P21 space group with the lattice parameters to be Z = 2, a = 11.5254, b = 6.2168, c = 9.5000  and ρ = 1.66 g / cm3.