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Compare vibrational frequencies in CCCBDB for CH3CCH (propyne)

CCSD(T)/6-31G**

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3330 -4 A1 3334  
2 A1 2940 22 A1 2918  
3 A1 2086 -38 A1 2124  
4 A1 1382 0 A1 1382  
5 A1 897 -34 A1 931  
6 E 3018 10 E 3008  
7 E 1454 2 E 1452  
8 E 1021 -32 E 1053  
9 E 505 -128 E 633  
10 E 246 -82 E 328  
The calculated vibrational frequencies were scaled by 0.9485

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.