There is very little data public about the molecular structures and molecular spectroscopy for plutonium hydride. The fullelectronic structures in the molecule PuH2 are calculated with the discrete variational method (DVM) based upon the density functional theory. The optimal data of the ground level molecule PuH2 is as follows: bond angle(HH))=115.011°, bond length(PuH)=0208617nm,total orbital energy is -19838.6630 a.u., Fermi energy level is -12.571 eV. The comparisons of the results of full-electronic calculation with the frozen core calculation are given.