Estimation of zero-point energies of compounds containing N, O, Cl and F atoms

Abstract Increments for N, O, Cl and F atoms have been established and incorporated in the Schulman-Disch empirical formula for hydrocarbons to calculate the zero-point energies of organic and inorganic molecules containing these atoms. The correlation between the calculated and the reported zero-point energies for 102 molecules examined seems good, except for hexafluorobenzene. The rms deviation for all of these molecules is 1.28 kcal mol , and 1.19 kcal mol if hexafluorobenzene is neglected.