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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3135 117 A1 3018 B1 & B2 reversed
2 A1 2943 7 A1 2936  
3 A1 1447 -4 A1 1451  
4 A1 1249 -88 A1 1337  
5 A1 881 -240 A1 1121  
6 A1 734 -279 A1 1013  
7 A1 540 -163 A1 703  
8 A1 263 -233 A1 496  
9 A1 202 -92 A1 294  
10 A2 3132 108 A2 3024  
11 A2 1449 44 A2 1405  
12 A2 795 -142 A2 937  
13 A2 183 -143 A2 326  
14 A2 42   A2   CH3 torsion
15 B1 3133 108 B1 3025 B1 & B2 reversed
16 B1 1455 27 B1 1428 B1 & B2 reversed
17 B1 936 -333 B1 1269 B1 & B2 reversed
18 B1 779 -207 B1 986 B1 & B2 reversed
19 B1 252 -144 B1 396 B1 & B2 reversed
20 B1 97 -165 B1 262 B1 & B2 reversed
21 B2 3133 116 B2 3017 B1 & B2 reversed
22 B2 2941 5 B2 2936 B1 & B2 reversed
23 B2 1443 5 B2 1438 B1 & B2 reversed
24 B2 1232 -90 B2 1322 B1 & B2 reversed
25 B2 796 -162 B2 958 B1 & B2 reversed
26 B2 527 -244 B2 771 B1 & B2 reversed
27 B2 253 -212 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.8789

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.