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

Compare vibrational frequencies in CCCBDB for C3H8O2S ((Methylsulphonyl)ethane)

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3049 38 ?a 3011  
2 A 3038   ?a    
3 A 3021 43 ?a 2978  
4 A 2994 31 ?a 2963  
5 A 2969   ?a    
6 A 2960   ?a    
7 A 2946 20 ?a 2926  
8 A 2915 23 ?a 2892  
9 A 1518 47 ?a 1471  
10 A 1509 50 ?a 1459  
11 A 1469 63 ?a 1406  
12 A 1461 40 ?a 1421  
13 A 1450 129 ?a 1321  
14 A 1437 9 ?a 1428  
15 A 1381 113 ?a 1268  
16 A 1307 29 ?a 1278  
17 A 1265 -54 ?a 1319  
18 A 1102 -37 ?a 1139  
19 A 1077 -136 ?a 1213  
20 A 1027 37 ?a 990  
21 A 1005 35 ?a 970  
22 A 936 -31 ?a 967  
23 A 917 -37 ?a 954  
24 A 802 -258 ?a 1060  
25 A 758 -44 ?a 802  
26 A 674 -95 ?a 769  
27 A 570 -104 ?a 674  
28 A 412 -107 ?a 519  
29 A 352 -139 ?a 491  
30 A 302 -82 ?a 384  
31 A 258   ?a    
32 A 236 -88 ?a 324  
33 A 207 -50 ?a 257  
34 A 184   ?a    
35 A 143   ?a    
36 A 83   ?a    
The calculated vibrational frequencies were scaled by 0.9056

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.