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Infrared Spectra
   
  Infrared frequencies calculated from the EDF2/6-31G* density functional model have been uniformly scaled (to account for a systematic error due primarily to the harmonic approximation) and spectra lines broadened (to account for finite temperature due primarily to rotational structure), and are typically in good accord with experimental spectra.
   
 
   
  SSPD can be searched for best fit to an unknown infrared spectrum in the same way as an experimental infrared database, where frequency scale and peak width at half height are treated as parameters.
   
 
 
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