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

Compare vibrational frequencies in CCCBDB for CH3CCH (propyne)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3334 A1 3334  
2   -2918 A1 2918  
3   -2124 A1 2124  
4   -1382 A1 1382  
5   -931 A1 931  
6   -3008 E 3008  
7   -1452 E 1452  
8   -1053 E 1053  
9   -633 E 633  
10   -328 E 328  
The calculated vibrational frequencies were scaled by 0.936

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.