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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.
   
 
   
  Calculated IR Spectra enables users to:
• Associate lines in an IR spectrum with functional groups
• Confirm or challenge structure predictions based on IR
• Animate molecular vibrations associated with peaks in spectrum
   
 
 
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