return to home page

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

Compare vibrational frequencies in CCCBDB for CH3COCl (Acetyl Chloride)

PBEPBE/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3091 64 A' 3027  
2 A' 2975 27 A' 2948  
3 A' 1849 31 A' 1818  
4 A' 1373 -42 A' 1415  
5 A' 1301 -67 A' 1368  
6 A' 1066 -42 A' 1108  
7 A' 929 -27 A' 956  
8 A' 580 -24 A' 604  
9 A' 412 -33 A' 445  
10 A' 333 -15 A' 348  
11 A" 3063 73 A" 2990  
12 A" 1376 -55 A" 1431  
13 A" 983 -49 A" 1032  
14 A" 497 -21 A" 518  
15 A" 137 -29 A" 166  
The calculated vibrational frequencies were scaled by 0.9942

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.