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

Compare vibrational frequencies in CCCBDB for C3H3 (Propargyl radical)

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3270 -53 A1 3322  
2 A1 2984        
3 A1 1682        
4 A1 1425        
5 A1 971        
6 B1 657 -30 B1 687  
7 B1 406 -84 B1 490  
8 B1 356        
9 B2 3089        
10 B2 1009        
11 B2 615        
12 B2 319        
The calculated vibrational frequencies were scaled by 0.8999

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.