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Compare vibrational frequencies in CCCBDB for CH3CCH (propyne)

CCSD(T)/6-31+G**

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3498 3357   23 A1   3334  
2 A1 3091 2966   48 A1   2918  
3 A1 2182 2094   -30 A1   2124  
4 A1 1452 1393   11 A1   1382  
5 A1 940 902   -29 A1   931  
6 E 3174 3046   38 E   3008  
7 E 1519 1458   6 E   1452  
8 E 1069 1026   -27 E   1053  
9 E 533 511   -122 E   633  
10 E 225 216   -112 E   328  
The calculated vibrational frequencies were scaled by 0.9596

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.