A first-principle study of solid nitromethane(NM)based on the density function(DFT)theory to investigate the structural,elastic,and electronic properties from 0 GPa to 30 GPa was investigated in this work.The calculated lattice parameters using GGA-PBE-G better agreed with the experimental values than other functional.Furthermore,Bond lengths and bond angles were calculated to investigate the specific changes in the molecular under different pressures,which found that there existed only little change on the intramolecular geometry.