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

Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3062 35 A' 3027  
2 A' 2937 -11 A' 2948  
3 A' 1650 -168 A' 1818  
4 A' 1460 45 A' 1415  
5 A' 1401 33 A' 1368  
6 A' 1104 -4 A' 1108  
7 A' 914 -42 A' 956  
8 A' 528 -76 A' 604  
9 A' 365 -80 A' 445  
10 A' 314 -34 A' 348  
11 A" 3044 54 A" 2990  
12 A" 1454 23 A" 1431  
13 A" 1050 18 A" 1032  
14 A" 471 -47 A" 518  
15 A" 159 -7 A" 166  
The calculated vibrational frequencies were scaled by 0.9631

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.