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

Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3083 73 A' 3010  
2 A' 3078 68 A' 3010  
3 A' 2940 7 A' 2933  
4 A' 1452 33 A' 1419  
5 A' 1432 27 A' 1405  
6 A' 1370 66 A' 1304  
7 A' 1034 -68 A' 1102  
8 A' 1012 -4 A' 1016  
9 A' 772 -234 A' 1006  
10 A' 589 -83 A' 672  
11 A' 303 -79 A' 382  
12 A' 243 -65 A' 308  
13 A' 186      
14 A" 3082 72 A" 3010  
15 A" 3076 66 A" 3010  
16 A" 2940 7 A" 2933  
17 A" 1439 -16 A" 1455  
18 A" 1419 -21 A" 1440  
19 A" 1346 27 A" 1319  
20 A" 970 17 A" 953  
21 A" 929 -4 A" 933  
22 A" 634 -61 A" 695  
23 A" 265 -68 A" 333  
24 A" 116      
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.