Potentials computed for the Normal Modes computed with VASP for CHD3 E XC = SRP 0.32 - vdW Units = E in au, Q in Mass Weighted au In order to get the potential: First do a frequency analysis of your molecule Then use the normal modes from that analysis (dx dy dz) to do the displacement. Be careful of the units used: VASP expects angstrom and amu while Q is in Bohr and Hartree atomic mass (m_e = 1). So the displacement is done like this: X_new,i = X_old,i + Q*dx_i/sqrt(m_i)*0.5291772108/SQRT(1822.88839) i is the atom index and the same needs to be done of course for Y and Z as well. The energy in the file is the difference between the displaced energy and non-displaced. In other words, for Q=0 E=0. For the energy the extrapolated energy value (E_0, or sigma->0) is taken, but shouldn't differ much from the Free energy (if it differs at all).