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

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

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3113 102 ?a 3011  
2 A 3106   ?a    
3 A 3066 88 ?a 2978  
4 A 3039 76 ?a 2963  
5 A 3024   ?a    
6 A 2977   ?a    
7 A 2958 32 ?a 2926  
8 A 2927 35 ?a 2892  
9 A 1490 19 ?a 1471  
10 A 1478 19 ?a 1459  
11 A 1439 33 ?a 1406  
12 A 1430 9 ?a 1421  
13 A 1421 100 ?a 1321  
14 A 1415 -13 ?a 1428  
15 A 1344 76 ?a 1268  
16 A 1302 24 ?a 1278  
17 A 1244 -75 ?a 1319  
18 A 1086 -53 ?a 1139  
19 A 1061 -152 ?a 1213  
20 A 1020 30 ?a 990  
21 A 993 23 ?a 970  
22 A 963 -4 ?a 967  
23 A 927 -27 ?a 954  
24 A 827 -233 ?a 1060  
25 A 783 -19 ?a 802  
26 A 628 -141 ?a 769  
27 A 530 -144 ?a 674  
28 A 397 -122 ?a 519  
29 A 339 -152 ?a 491  
30 A 310 -74 ?a 384  
31 A 253   ?a    
32 A 232 -92 ?a 324  
33 A 188 -69 ?a 257  
34 A 173   ?a    
35 A 149   ?a    
36 A 63   ?a    
The calculated vibrational frequencies were scaled by 0.9653

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.