===== CHFClBr B3LYP/cc-pVTZ equilibrium structure ===== Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.798116 0.872231 0.154514 2 6 0 0.023950 0.117874 0.084708 3 9 0 -1.111896 0.565832 0.648492 4 17 0 0.577722 -1.342224 0.932699 5 35 0 -0.287901 -0.213713 -1.820413