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

Compare vibrational frequencies in CCCBDB for C2H3+ (vinyl cation)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3208        
2 A1 2950 733 A1 2217  
3 A1 1727        
4 A1 1142        
5 B1 803        
6 B1 683        
7 B2 2995 -147 B2 3142 different numbering
8 B2 1073        
9 B2 112i        
The calculated vibrational frequencies were scaled by 0.9668

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.