Carbon nanotube has attracted tremendous scientific and industrial interests due to its exceptional mechanical, electrical and thermal properties. In this paper, classic molecular dynamic simulations are carried out to investigate the buckling behaviors and mechanical properties of single-walled carbon nanotubes under axial compression, both for perfect and imperfect ones introducing atomic vacancies. The effect of chirality, diameter, quantity and position of vacancy are systematically studied. The simulation results reveal that their mechanical properties such as Young’s modulus, critical strain and stress suffering a significant decline as the increasing numbers of vacancies. It is also found that the critical stress and strain are sensitive to position of atomic vacancy. Carbon nanotubes with vacancies located at the center have lower critical strain and are easier to reach the failure stage than those with vacancies at both sides.