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

Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3086 76 A' 3010  
2 A' 3083 73 A' 3010  
3 A' 2975 42 A' 2933  
4 A' 1480 61 A' 1419  
5 A' 1459 54 A' 1405  
6 A' 1315 11 A' 1304  
7 A' 983 -119 A' 1102  
8 A' 957 -59 A' 1016  
9 A' 830 -176 A' 1006  
10 A' 520 -152 A' 672  
11 A' 286 -96 A' 382  
12 A' 241 -67 A' 308  
13 A' 158      
14 A" 3085 75 A" 3010  
15 A" 3079 69 A" 3010  
16 A" 2974 41 A" 2933  
17 A" 1465 10 A" 1455  
18 A" 1446 6 A" 1440  
19 A" 1288 -31 A" 1319  
20 A" 900 -53 A" 953  
21 A" 870 -63 A" 933  
22 A" 540 -155 A" 695  
23 A" 221 -112 A" 333  
24 A" 116      
The calculated vibrational frequencies were scaled by 0.9649

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.