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

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

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3109 98 ?a 3011  
2 A 3106   ?a    
3 A 3067 89 ?a 2978  
4 A 3029 66 ?a 2963  
5 A 3004   ?a    
6 A 2980   ?a    
7 A 2961 35 ?a 2926  
8 A 2925 33 ?a 2892  
9 A 1485 14 ?a 1471  
10 A 1471 12 ?a 1459  
11 A 1434 28 ?a 1406  
12 A 1425 4 ?a 1421  
13 A 1409 88 ?a 1321  
14 A 1402 -26 ?a 1428  
15 A 1308 40 ?a 1268  
16 A 1257 -21 ?a 1278  
17 A 1223 -96 ?a 1319  
18 A 1061 -78 ?a 1139  
19 A 1051 -162 ?a 1213  
20 A 979 -11 ?a 990  
21 A 968 -2 ?a 970  
22 A 950 -17 ?a 967  
23 A 820 -134 ?a 954  
24 A 769 -291 ?a 1060  
25 A 721 -81 ?a 802  
26 A 607 -162 ?a 769  
27 A 507 -167 ?a 674  
28 A 362 -157 ?a 519  
29 A 296 -195 ?a 491  
30 A 273 -111 ?a 384  
31 A 231   ?a    
32 A 214 -110 ?a 324  
33 A 172 -85 ?a 257  
34 A 157   ?a    
35 A 124   ?a    
36 A 62   ?a    
The calculated vibrational frequencies were scaled by 0.9745

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.