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

Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3086 76 A' 3010  
2 A' 3076 66 A' 3010  
3 A' 2959 26 A' 2933  
4 A' 1474 55 A' 1419  
5 A' 1458 53 A' 1405  
6 A' 1361 57 A' 1304  
7 A' 1026 -76 A' 1102  
8 A' 994 -22 A' 1016  
9 A' 798 -208 A' 1006  
10 A' 585 -87 A' 672  
11 A' 290 -92 A' 382  
12 A' 233 -75 A' 308  
13 A' 176      
14 A" 3085 75 A" 3010  
15 A" 3075 65 A" 3010  
16 A" 2959 26 A" 2933  
17 A" 1460 5 A" 1455  
18 A" 1445 5 A" 1440  
19 A" 1338 19 A" 1319  
20 A" 951 -2 A" 953  
21 A" 916 -17 A" 933  
22 A" 628 -67 A" 695  
23 A" 217 -116 A" 333  
24 A" 132      
The calculated vibrational frequencies were scaled by 0.9568

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.