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

Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3053 26 A' 3027  
2 A' 2961 13 A' 2948  
3 A' 1832 14 A' 1818  
4 A' 1452 37 A' 1415  
5 A' 1386 18 A' 1368  
6 A' 1077 -31 A' 1108  
7 A' 906 -50 A' 956  
8 A' 527 -77 A' 604  
9 A' 371 -74 A' 445  
10 A' 320 -28 A' 348  
11 A" 3035 45 A" 2990  
12 A" 1461 30 A" 1431  
13 A" 1048 16 A" 1032  
14 A" 498 -20 A" 518  
15 A" 165 -1 A" 166  
The calculated vibrational frequencies were scaled by 0.9612

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.