One-dimensional proton potentials for O-H stretching are calculated for 2-(N-diethylamino- N-oxomethyl)-4,6-dichlorophenol, forming very short (2.400(5) A) intramolecular O...H…O hydrogen bond. The calculated O-H bond length at different level of theory are compared with neutron diffraction data. The comparison of experimental IR spectra with calculated anharmonic (OH) band positions is performed. The problems of the basis set and appropriate structure selection as well as the role of surroundings are discussed.
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