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Compare vibrational frequencies in CCCBDB for CH3CCH (propyne)

MP3=FULL/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 3489 3489   155 A1   3334  
2 A1 3053 3053   135 A1   2918  
3 A1 2242 2242   118 A1   2124  
4 A1 1493 1493   111 A1   1382  
5 A1 942 942   11 A1   931  
6 E 3119 3119   111 E   3008  
7 E 1550 1550   98 E   1452  
8 E 1097 1097   44 E   1053  
9 E 559 559   -74 E   633  
10 E 174 174   -154 E   328  
The calculated vibrational frequencies were scaled by 1

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.