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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3138 120 A1 3018 B1 & B2 reversed
2 A1 2945 9 A1 2936  
3 A1 1459 8 A1 1451  
4 A1 1243 -94 A1 1337  
5 A1 866 -255 A1 1121  
6 A1 733 -280 A1 1013  
7 A1 517 -186 A1 703  
8 A1 257 -239 A1 496  
9 A1 197 -97 A1 294  
10 A2 3135 111 A2 3024  
11 A2 1461 56 A2 1405  
12 A2 783 -154 A2 937  
13 A2 179 -147 A2 326  
14 A2 36   A2   CH3 torsion
15 B1 3136 111 B1 3025 B1 & B2 reversed
16 B1 1466 38 B1 1428 B1 & B2 reversed
17 B1 926 -343 B1 1269 B1 & B2 reversed
18 B1 768 -218 B1 986 B1 & B2 reversed
19 B1 246 -150 B1 396 B1 & B2 reversed
20 B1 86 -176 B1 262 B1 & B2 reversed
21 B2 3136 119 B2 3017 B1 & B2 reversed
22 B2 2943 7 B2 2936 B1 & B2 reversed
23 B2 1455 17 B2 1438 B1 & B2 reversed
24 B2 1225 -97 B2 1322 B1 & B2 reversed
25 B2 782 -176 B2 958 B1 & B2 reversed
26 B2 499 -272 B2 771 B1 & B2 reversed
27 B2 245 -220 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.8924

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.