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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3159 141 A1 3018 B1 & B2 reversed
2 A1 2956 20 A1 2936  
3 A1 1458 7 A1 1451  
4 A1 1197 -140 A1 1337  
5 A1 858 -263 A1 1121  
6 A1 771 -242 A1 1013  
7 A1 489 -214 A1 703  
8 A1 261 -235 A1 496  
9 A1 187 -107 A1 294  
10 A2 3155 131 A2 3024  
11 A2 1459 54 A2 1405  
12 A2 742 -195 A2 937  
13 A2 178 -148 A2 326  
14 A2 20   A2   CH3 torsion
15 B1 3156 131 B1 3025 B1 & B2 reversed
16 B1 1464 36 B1 1428 B1 & B2 reversed
17 B1 980 -289 B1 1269 B1 & B2 reversed
18 B1 760 -226 B1 986 B1 & B2 reversed
19 B1 243 -153 B1 396 B1 & B2 reversed
20 B1 78 -184 B1 262 B1 & B2 reversed
21 B2 3157 140 B2 3017 B1 & B2 reversed
22 B2 2954 18 B2 2936 B1 & B2 reversed
23 B2 1455 17 B2 1438 B1 & B2 reversed
24 B2 1180 -142 B2 1322 B1 & B2 reversed
25 B2 742 -216 B2 958 B1 & B2 reversed
26 B2 471 -300 B2 771 B1 & B2 reversed
27 B2 243 -222 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9136

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.