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Compare vibrational frequencies in CCCBDB for CH3CCH (propyne)

MP2=FULL/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 3489 3307   -27 A1   3334  
2 A1 3086 2925   7 A1   2918  
3 A1 2143 2032   -92 A1   2124  
4 A1 1501 1423   41 A1   1382  
5 A1 899 852   -79 A1   931  
6 E 3152 2988   -20 E   3008  
7 E 1589 1506   54 E   1452  
8 E 1122 1064   11 E   1053  
9 E 597 566   -67 E   633  
10 E 250 237   -91 E   328  
The calculated vibrational frequencies were scaled by 0.948

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.