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Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

PBEPBE/6-311G*

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3064 37 A' 3027  
2 A' 2964 16 A' 2948  
3 A' 1845 27 A' 1818  
4 A' 1416 1 A' 1415  
5 A' 1336 -32 A' 1368  
6 A' 1071 -37 A' 1108  
7 A' 928 -28 A' 956  
8 A' 573 -31 A' 604  
9 A' 405 -40 A' 445  
10 A' 328 -20 A' 348  
11 A" 3036 46 A" 2990  
12 A" 1416 -15 A" 1431  
13 A" 1004 -28 A" 1032  
14 A" 496 -22 A" 518  
15 A" 133 -33 A" 166  
The calculated vibrational frequencies were scaled by 0.9896

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.