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

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

BLYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3080 69 ?a 3011  
2 A 3075   ?a    
3 A 3042 64 ?a 2978  
4 A 3023 60 ?a 2963  
5 A 3010   ?a    
6 A 2981   ?a    
7 A 2978 52 ?a 2926  
8 A 2961 69 ?a 2892  
9 A 1465 -6 ?a 1471  
10 A 1459 0 ?a 1459  
11 A 1422 16 ?a 1406  
12 A 1418 -3 ?a 1421  
13 A 1413 92 ?a 1321  
14 A 1378 -50 ?a 1428  
15 A 1285 17 ?a 1268  
16 A 1262 -16 ?a 1278  
17 A 1236 -83 ?a 1319  
18 A 1221 82 ?a 1139  
19 A 1073 -140 ?a 1213  
20 A 1035 45 ?a 990  
21 A 1015 45 ?a 970  
22 A 946 -21 ?a 967  
23 A 925 -29 ?a 954  
24 A 918 -142 ?a 1060  
25 A 762 -40 ?a 802  
26 A 654 -115 ?a 769  
27 A 569 -105 ?a 674  
28 A 458 -61 ?a 519  
29 A 409 -82 ?a 491  
30 A 364 -20 ?a 384  
31 A 292   ?a    
32 A 263 -61 ?a 324  
33 A 205 -52 ?a 257  
34 A 191   ?a    
35 A 165   ?a    
36 A 79   ?a    
The calculated vibrational frequencies were scaled by 0.997

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.