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

Compare vibrational frequencies in CCCBDB for NH4+ (ammonium cation)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3230        
2 A1 3230        
3 E 1674        
4 E 1674 -1669 T2 3343  
5 T2 3358 1910 T2 1447  
6 T2 3358        
7 T2 1452        
8 T2 1452        
The calculated vibrational frequencies were scaled by 0.951

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.