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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

BLYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3098 80 A1 3018 B1 & B2 reversed
2 A1 2985 49 A1 2936  
3 A1 1389 -62 A1 1451  
4 A1 1262 -75 A1 1337  
5 A1 1041 -80 A1 1121  
6 A1 944 -69 A1 1013  
7 A1 580 -123 A1 703  
8 A1 420 -76 A1 496  
9 A1 243 -51 A1 294  
10 A2 3097 73 A2 3024  
11 A2 1380 -25 A2 1405  
12 A2 867 -70 A2 937  
13 A2 255 -71 A2 326  
14 A2 159   A2   CH3 torsion
15 B1 3101 76 B1 3025 B1 & B2 reversed
16 B1 1395 -33 B1 1428 B1 & B2 reversed
17 B1 1218 -51 B1 1269 B1 & B2 reversed
18 B1 922 -64 B1 986 B1 & B2 reversed
19 B1 315 -81 B1 396 B1 & B2 reversed
20 B1 189 -73 B1 262 B1 & B2 reversed
21 B2 3096 79 B2 3017 B1 & B2 reversed
22 B2 2982 46 B2 2936 B1 & B2 reversed
23 B2 1379 -59 B2 1438 B1 & B2 reversed
24 B2 1243 -79 B2 1322 B1 & B2 reversed
25 B2 885 -73 B2 958 B1 & B2 reversed
26 B2 642 -129 B2 771 B1 & B2 reversed
27 B2 392 -73 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 1.0016

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.