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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3099 81 A1 3018 B1 & B2 reversed
2 A1 2991 55 A1 2936  
3 A1 1453 2 A1 1451  
4 A1 1333 -4 A1 1337  
5 A1 1017 -104 A1 1121  
6 A1 863 -150 A1 1013  
7 A1 532 -171 A1 703  
8 A1 380 -116 A1 496  
9 A1 229 -65 A1 294  
10 A2 3099 75 A2 3024  
11 A2 1454 49 A2 1405  
12 A2 908 -29 A2 937  
13 A2 191 -135 A2 326  
14 A2 129   A2   CH3 torsion
15 B1 3102 77 B1 3025 B1 & B2 reversed
16 B1 1468 40 B1 1428 B1 & B2 reversed
17 B1 1097 -172 B1 1269 B1 & B2 reversed
18 B1 926 -60 B1 986 B1 & B2 reversed
19 B1 265 -131 B1 396 B1 & B2 reversed
20 B1 157 -105 B1 262 B1 & B2 reversed
21 B2 3098 81 B2 3017 B1 & B2 reversed
22 B2 2988 52 B2 2936 B1 & B2 reversed
23 B2 1442 4 B2 1438 B1 & B2 reversed
24 B2 1310 -12 B2 1322 B1 & B2 reversed
25 B2 920 -38 B2 958 B1 & B2 reversed
26 B2 597 -174 B2 771 B1 & B2 reversed
27 B2 300 -165 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9649

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.