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

Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3044 17 A' 3027  
2 A' 2962 14 A' 2948  
3 A' 1773 -45 A' 1818  
4 A' 1492 77 A' 1415  
5 A' 1418 50 A' 1368  
6 A' 1094 -14 A' 1108  
7 A' 888 -68 A' 956  
8 A' 516 -88 A' 604  
9 A' 363 -82 A' 445  
10 A' 309 -39 A' 348  
11 A" 3038 48 A" 2990  
12 A" 1497 66 A" 1431  
13 A" 1076 44 A" 1032  
14 A" 485 -33 A" 518  
15 A" 169 3 A" 166  
The calculated vibrational frequencies were scaled by 0.9692

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.