return to home page

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

Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3053 26 A' 3027  
2 A' 2970 22 A' 2948  
3 A' 1837 19 A' 1818  
4 A' 1466 51 A' 1415  
5 A' 1395 27 A' 1368  
6 A' 1081 -27 A' 1108  
7 A' 894 -62 A' 956  
8 A' 520 -84 A' 604  
9 A' 362 -83 A' 445  
10 A' 316 -32 A' 348  
11 A" 3038 48 A" 2990  
12 A" 1473 42 A" 1431  
13 A" 1057 25 A" 1032  
14 A" 493 -25 A" 518  
15 A" 164 -2 A" 166  
The calculated vibrational frequencies were scaled by 0.9649

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.