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

Compare vibrational frequencies in CCCBDB for NH3 (Ammonia)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3231 -106 A1 3337  
2 A1 740 -210 A1 950  
3 E 3367 -77 E 3444  
4 E 1712 85 E 1627  
The calculated vibrational frequencies were scaled by 0.9611

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.