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

Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3079 69 A' 3010  
2 A' 3072 62 A' 3010  
3 A' 2968 35 A' 2933  
4 A' 1498 79 A' 1419  
5 A' 1478 73 A' 1405  
6 A' 1347 43 A' 1304  
7 A' 995 -107 A' 1102  
8 A' 982 -34 A' 1016  
9 A' 876 -130 A' 1006  
10 A' 538 -134 A' 672  
11 A' 305 -77 A' 382  
12 A' 254 -54 A' 308  
13 A' 176      
14 A" 3077 67 A" 3010  
15 A" 3070 60 A" 3010  
16 A" 2967 34 A" 2933  
17 A" 1483 28 A" 1455  
18 A" 1465 25 A" 1440  
19 A" 1323 4 A" 1319  
20 A" 916 -37 A" 953  
21 A" 881 -52 A" 933  
22 A" 567 -128 A" 695  
23 A" 228 -105 A" 333  
24 A" 130      
The calculated vibrational frequencies were scaled by 0.9545

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.