A variety of dynamical properties of atoms exist. One can look at various moments of the position and velocity distribution over time. One can look at the anisotropy of the motion. One can look at temperature related properties, such as the kinetic energy and heat capacity. Finally, one can look at the orientation of the principal axes of the motion with respect to the bond vectors.
Reorienting a coordinate trajectory is possible using the COMPARE command. For details see Reorienting a Coordinate Trajectory.