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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3101 83 A1 3018 B1 & B2 reversed
2 A1 2979 43 A1 2936  
3 A1 1416 -35 A1 1451  
4 A1 1298 -39 A1 1337  
5 A1 1020 -101 A1 1121  
6 A1 918 -95 A1 1013  
7 A1 563 -140 A1 703  
8 A1 399 -97 A1 496  
9 A1 234 -60 A1 294  
10 A2 3099 75 A2 3024  
11 A2 1412 7 A2 1405  
12 A2 883 -54 A2 937  
13 A2 187 -139 A2 326  
14 A2 130   A2   CH3 torsion
15 B1 3102 77 B1 3025 B1 & B2 reversed
16 B1 1430 2 B1 1428 B1 & B2 reversed
17 B1 1161 -108 B1 1269 B1 & B2 reversed
18 B1 924 -62 B1 986 B1 & B2 reversed
19 B1 269 -127 B1 396 B1 & B2 reversed
20 B1 170 -92 B1 262 B1 & B2 reversed
21 B2 3100 83 B2 3017 B1 & B2 reversed
22 B2 2977 41 B2 2936 B1 & B2 reversed
23 B2 1402 -36 B2 1438 B1 & B2 reversed
24 B2 1275 -47 B2 1322 B1 & B2 reversed
25 B2 901 -57 B2 958 B1 & B2 reversed
26 B2 622 -149 B2 771 B1 & B2 reversed
27 B2 307 -158 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9836

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.