Abstract: Based on the B3LYP density functional theory, the 6-31 G*-base set of functions was employed to study the geometrics and electronic structures in equilibrium and vibration frequencies of the C32 fullerene and its derivatives C32X2 (X=H, F, Cl, Br). The calculation results indicated that the four structures are stationary points on the potential energy surface of C32X2 (X=H, F, Cl, Br) molecules among them C32H2 and C32F2 are more stable and they will probably be synthesized. The calculation of vibration frequency revealed that the stability of halide's derivatives decreases with the increasing atomic number of the atoms in halogen, among which the C-F bond shows the max. stabilizing energy.