Abstract
A method is presented for calculating the Cartesian displacement dispersions from the uncertainties of force constants and their correlation coefficients. Selected examples of uncertainty caused by vibrational coupling of modes are shown for a least-squares refined force field (1,2,4-trichlorobenzene and monochlorobenzene) and an assumed force field (coumarin) where the reliability of the transferred force constants is doubtful. The advantage of determining the displacement uncertainties prior to consideration of their possible physical significance is graphically illustrated.
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