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

Compare vibrational frequencies in CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3101 91 A' 3010  
2 A' 3095 85 A' 3010  
3 A' 2926 -7 A' 2933  
4 A' 1491 72 A' 1419  
5 A' 1482 77 A' 1405  
6 A' 1346 42 A' 1304  
7 A' 962 -140 A' 1102  
8 A' 918 -98 A' 1016  
9 A' 687 -319 A' 1006  
10 A' 445 -227 A' 672  
11 A' 289 -93 A' 382  
12 A' 243 -65 A' 308  
13 A' 141      
14 A" 3100 90 A" 3010  
15 A" 3095 85 A" 3010  
16 A" 2927 -6 A" 2933  
17 A" 1488 33 A" 1455  
18 A" 1479 39 A" 1440  
19 A" 1327 8 A" 1319  
20 A" 890 -63 A" 953  
21 A" 871 -62 A" 933  
22 A" 660 -35 A" 695  
23 A" 228 -105 A" 333  
24 A" 115      
The calculated vibrational frequencies were scaled by 0.8719

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.