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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3COF (Acetyl fluoride)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3116 73 A' 3043  
2 A' 2947 -8 A' 2955  
3 A' 1686 -184 A' 1870  
4 A' 1462 22 A' 1440  
5 A' 1353 -25 A' 1378  
6 A' 1188 -0 A' 1188  
7 A' 944 -56 A' 1000  
8 A' 781 -45 A' 826  
9 A' 493 -105 A' 598  
10 A' 346 -74 A' 420  
11 A" 3094 90 A" 3004  
12 A" 1463 26 A" 1437  
13 A" 977 -77 A" 1054  
14 A" 476 -91 A" 567  
15 A" 74 -49 A" 123  
The calculated vibrational frequencies were scaled by 0.885

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.