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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for D2O (Deuterium oxide)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3677 1006 A1 2671  
2 A1 1567 389 A1 1178  
3 B2 3791 1003 B2 2788  
The calculated vibrational frequencies were scaled by 0.9494

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.