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

Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

B1B95/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3070 43 A' 3027  
2 A' 2955 7 A' 2948  
3 A' 1830 12 A' 1818  
4 A' 1372 -43 A' 1415  
5 A' 1307 -61 A' 1368  
6 A' 1067 -41 A' 1108  
7 A' 929 -27 A' 956  
8 A' 584 -20 A' 604  
9 A' 425 -20 A' 445  
10 A' 326 -22 A' 348  
11 A" 3040 50 A" 2990  
12 A" 1375 -56 A" 1431  
13 A" 983 -49 A" 1032  
14 A" 498 -20 A" 518  
15 A" 135 -31 A" 166  
The calculated vibrational frequencies were scaled by 0.9579

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.