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

Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3046 36 A' 3010  
2 A' 3037 27 A' 3010  
3 A' 2914 -19 A' 2933  
4 A' 1463 44 A' 1419  
5 A' 1449 44 A' 1405  
6 A' 1377 73 A' 1304  
7 A' 1063 -39 A' 1102  
8 A' 1022 6 A' 1016  
9 A' 649 -357 A' 1006  
10 A' 578 -94 A' 672  
11 A' 270 -112 A' 382  
12 A' 230 -78 A' 308  
13 A' 164      
14 A" 3045 35 A" 3010  
15 A" 3035 25 A" 3010  
16 A" 2912 -21 A" 2933  
17 A" 1452 -3 A" 1455  
18 A" 1439 -1 A" 1440  
19 A" 1353 34 A" 1319  
20 A" 987 34 A" 953  
21 A" 948 15 A" 933  
22 A" 692 -3 A" 695  
23 A" 229 -104 A" 333  
24 A" 137      
The calculated vibrational frequencies were scaled by 0.9125

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.