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

Compare vibrational frequencies in CCCBDB for ND3 (Ammonia-d3)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2485 65 A1 2420  
2 A1 181 -567 A1 748  
3 E 2758 194 E 2564  
4 E 1135 -56 E 1191  
The calculated vibrational frequencies were scaled by 0.9797

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.