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

Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3078 68 A' 3010  
2 A' 3068 58 A' 3010  
3 A' 2924 -9 A' 2933  
4 A' 1445 26 A' 1419  
5 A' 1430 25 A' 1405  
6 A' 1366 62 A' 1304  
7 A' 1032 -70 A' 1102  
8 A' 996 -20 A' 1016  
9 A' 773 -233 A' 1006  
10 A' 596 -76 A' 672  
11 A' 287 -95 A' 382  
12 A' 232 -76 A' 308  
13 A' 174      
14 A" 3076 66 A" 3010  
15 A" 3065 55 A" 3010  
16 A" 2924 -9 A" 2933  
17 A" 1431 -24 A" 1455  
18 A" 1416 -24 A" 1440  
19 A" 1340 21 A" 1319  
20 A" 960 7 A" 953  
21 A" 914 -19 A" 933  
22 A" 642 -53 A" 695  
23 A" 240 -93 A" 333  
24 A" 102      
The calculated vibrational frequencies were scaled by 0.976

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.