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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3134 116 A1 3018 B1 & B2 reversed
2 A1 2940 4 A1 2936  
3 A1 1448 -3 A1 1451  
4 A1 1239 -98 A1 1337  
5 A1 871 -250 A1 1121  
6 A1 745 -268 A1 1013  
7 A1 525 -178 A1 703  
8 A1 263 -233 A1 496  
9 A1 199 -95 A1 294  
10 A2 3131 107 A2 3024  
11 A2 1451 46 A2 1405  
12 A2 783 -154 A2 937  
13 A2 182 -144 A2 326  
14 A2 44   A2   CH3 torsion
15 B1 3132 107 B1 3025 B1 & B2 reversed
16 B1 1456 28 B1 1428 B1 & B2 reversed
17 B1 940 -329 B1 1269 B1 & B2 reversed
18 B1 777 -209 B1 986 B1 & B2 reversed
19 B1 251 -145 B1 396 B1 & B2 reversed
20 B1 95 -167 B1 262 B1 & B2 reversed
21 B2 3132 115 B2 3017 B1 & B2 reversed
22 B2 2938 2 B2 2936 B1 & B2 reversed
23 B2 1444 6 B2 1438 B1 & B2 reversed
24 B2 1221 -101 B2 1322 B1 & B2 reversed
25 B2 784 -174 B2 958 B1 & B2 reversed
26 B2 509 -262 B2 771 B1 & B2 reversed
27 B2 252 -213 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.885

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.