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

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

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3079 68 ?a 3011  
2 A 3073   ?a    
3 A 3049 71 ?a 2978  
4 A 3012 49 ?a 2963  
5 A 2980   ?a    
6 A 2969   ?a    
7 A 2947 21 ?a 2926  
8 A 2910 18 ?a 2892  
9 A 1480 9 ?a 1471  
10 A 1468 9 ?a 1459  
11 A 1446 40 ?a 1406  
12 A 1439 18 ?a 1421  
13 A 1423 102 ?a 1321  
14 A 1414 -14 ?a 1428  
15 A 1356 88 ?a 1268  
16 A 1302 24 ?a 1278  
17 A 1239 -80 ?a 1319  
18 A 1094 -45 ?a 1139  
19 A 1068 -145 ?a 1213  
20 A 1011 21 ?a 990  
21 A 1002 32 ?a 970  
22 A 961 -6 ?a 967  
23 A 778 -176 ?a 954  
24 A 693 -367 ?a 1060  
25 A 676 -126 ?a 802  
26 A 619 -150 ?a 769  
27 A 510 -164 ?a 674  
28 A 349 -170 ?a 519  
29 A 266 -225 ?a 491  
30 A 248 -136 ?a 384  
31 A 230   ?a    
32 A 216 -108 ?a 324  
33 A 184 -73 ?a 257  
34 A 157   ?a    
35 A 128   ?a    
36 A 62   ?a    
The calculated vibrational frequencies were scaled by 0.9014

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.