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

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

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3098 87 ?a 3011  
2 A 3095   ?a    
3 A 3065 87 ?a 2978  
4 A 3027 64 ?a 2963  
5 A 3016   ?a    
6 A 2994   ?a    
7 A 2982 56 ?a 2926  
8 A 2946 54 ?a 2892  
9 A 1501 30 ?a 1471  
10 A 1491 32 ?a 1459  
11 A 1449 43 ?a 1406  
12 A 1443 22 ?a 1421  
13 A 1433 112 ?a 1321  
14 A 1406 -22 ?a 1428  
15 A 1317 49 ?a 1268  
16 A 1250 -28 ?a 1278  
17 A 1237 -82 ?a 1319  
18 A 1089 -50 ?a 1139  
19 A 1056 -157 ?a 1213  
20 A 1030 40 ?a 990  
21 A 971 1 ?a 970  
22 A 951 -16 ?a 967  
23 A 919 -35 ?a 954  
24 A 876 -184 ?a 1060  
25 A 778 -24 ?a 802  
26 A 612 -157 ?a 769  
27 A 535 -139 ?a 674  
28 A 415 -104 ?a 519  
29 A 357 -134 ?a 491  
30 A 300 -84 ?a 384  
31 A 245   ?a    
32 A 227 -97 ?a 324  
33 A 200 -57 ?a 257  
34 A 175   ?a    
35 A 142   ?a    
36 A 80   ?a    
The calculated vibrational frequencies were scaled by 0.9612

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.