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Compare vibrational frequencies in CCCBDB for CH3CCH (propyne)

MP2/3-21G

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 3488 3329   -5 A1   3334  
2 A1 3085 2945   27 A1   2918  
3 A1 2142 2045   -79 A1   2124  
4 A1 1501 1432   50 A1   1382  
5 A1 898 857   -74 A1   931  
6 E 3151 3007   -1 E   3008  
7 E 1589 1517   65 E   1452  
8 E 1122 1071   18 E   1053  
9 E 597 570   -63 E   633  
10 E 246 235   -93 E   328  
The calculated vibrational frequencies were scaled by 0.9545

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.