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

Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3063 36 A' 3027  
2 A' 2980 32 A' 2948  
3 A' 1776 -42 A' 1818  
4 A' 1476 61 A' 1415  
5 A' 1393 25 A' 1368  
6 A' 1081 -27 A' 1108  
7 A' 881 -75 A' 956  
8 A' 522 -82 A' 604  
9 A' 364 -81 A' 445  
10 A' 329 -19 A' 348  
11 A" 3043 53 A" 2990  
12 A" 1485 54 A" 1431  
13 A" 1053 21 A" 1032  
14 A" 501 -17 A" 518  
15 A" 148 -18 A" 166  
The calculated vibrational frequencies were scaled by 0.9935

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.