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NMR Spectra
   
  13C Chemical shifts calculated from the EDF2/6-31G* model have been empirically corrected to take account of local environment (bond counts and bond orders). Based on comparisons for a large selection of organic molecules, this lowers the RMS error (to experimental values) from 5.5 ppm to 1.8 ppm. Uncorrected 13C chemical shifts are available. Proton chemical shifts and shifts for other nuclei, for example, 19F, are available. Three-bond HH coupling constants are estimated empircally based on the 3D geometry.

Proton, 13C and 13C DEPT spectra as well as COSY, HSQC and HMBC spectra may be displayed. Chemical shifts for other nuclei may be displayed as labels on the structure model.
   
 
   
  Calculated HMBC NMR spectrum for Ciproflaxin. The 2D spectrum is constructed using calculated 13C and proton chemical shifts together with knowledge of molecular geometry.
   
 
   
  Calculated (in red) vs. measured (in black) DEPT NMR spectrum for Caulophylline.