Abstract
Abstract Ab initio prediction of infrared band intensities is considered in relation to assignment of bands to particular rotameric forms of ethenol, ethene thiol, formic and thioformic acids and nitrous acid. In particular, certain predicted dramatic band intensity changes between the rotamers of these molecules are examined in the light of experimental data where it is available, and it is shown that in some instances, strong bands should be attributed to the least energetically favoured rotamer. The overall consistency of ab initio relative intensity predictions with experimental observation for these molecules is discussed and it is concluded that for such molecules, theoretical, computed intensities form a reliable basis from which to start assignment of the spectrum.
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