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Compare vibrational frequencies in CCCBDB for CH3COF (Acetyl fluoride)

MP2/STO-3G

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 A' 3569 3112   69 A'   3043  
2 A' 3376 2944   -11 A'   2955  
3 A' 1838 1603   -267 A'   1870  
4 A' 1702 1484   44 A'   1440  
5 A' 1581 1379   1 A'   1378  
6 A' 1387 1209   21 A'   1188  
7 A' 1097 956   -44 A'   1000  
8 A' 895 781   -45 A'   826  
9 A' 562 490   -108 A'   598  
10 A' 393 342   -78 A'   420  
11 A" 3553 3098   94 A"   3004  
12 A" 1702 1484   47 A"   1437  
13 A" 1137 991   -63 A"   1054  
14 A" 534 465   -102 A"   567  
15 A" 96 84   -39 A"   123  
The calculated vibrational frequencies were scaled by 0.8719

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.