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

Compare vibrational frequencies in CCCBDB for C3H3 (Propargyl radical)

QCISD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3321 -2 A1 3322  
2 A1 3042        
3 A1 1944        
4 A1 1429        
5 A1 1026        
6 B1 613 -75 B1 687  
7 B1 398 -92 B1 490  
8 B1 183        
9 B2 3133        
10 B2 1013        
11 B2 526        
12 B2 318        
The calculated vibrational frequencies were scaled by 0.9523

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.