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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3LYP/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3113 95 A1 3018 B1 & B2 reversed
2 A1 2975 39 A1 2936  
3 A1 1404 -47 A1 1451  
4 A1 1319 -18 A1 1337  
5 A1 1018 -103 A1 1121  
6 A1 744 -269 A1 1013  
7 A1 523 -180 A1 703  
8 A1 319 -177 A1 496  
9 A1 203 -91 A1 294  
10 A2 3114 90 A2 3024  
11 A2 1412 7 A2 1405  
12 A2 943 6 A2 937  
13 A2 218 -108 A2 326  
14 A2 140   A2   CH3 torsion
15 B1 3117 92 B1 3025 B1 & B2 reversed
16 B1 1420 -8 B1 1428 B1 & B2 reversed
17 B1 1033 -236 B1 1269 B1 & B2 reversed
18 B1 840 -146 B1 986 B1 & B2 reversed
19 B1 260 -136 B1 396 B1 & B2 reversed
20 B1 169 -93 B1 262 B1 & B2 reversed
21 B2 3111 94 B2 3017 B1 & B2 reversed
22 B2 2973 37 B2 2936 B1 & B2 reversed
23 B2 1394 -44 B2 1438 B1 & B2 reversed
24 B2 1299 -23 B2 1322 B1 & B2 reversed
25 B2 937 -21 B2 958 B1 & B2 reversed
26 B2 597 -174 B2 771 B1 & B2 reversed
27 B2 308 -157 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9613

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.