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Compare vibrational frequencies in CCCBDB for CH3CCH (propyne)

MP4/6-31G*

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 3483 3325   -9 A1   3334  
2 A1 3062 2923   5 A1   2918  
3 A1 2163 2065   -59 A1   2124  
4 A1 1456 1390   8 A1   1382  
5 A1 947 904   -27 A1   931  
6 E 3141 2999   -9 E   3008  
7 E 1528 1459   7 E   1452  
8 E 1072 1023   -30 E   1053  
9 E 492 470   -163 E   633  
10 E 208 198   -130 E   328  
The calculated vibrational frequencies were scaled by 0.9548

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.