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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

HF/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3021 3 A1 3018 B1 & B2 reversed
2 A1 2919 -17 A1 2936  
3 A1 1412 -39 A1 1451  
4 A1 1335 -2 A1 1337  
5 A1 1097 -24 A1 1121  
6 A1 989 -24 A1 1013  
7 A1 677 -26 A1 703  
8 A1 469 -27 A1 496  
9 A1 260 -34 A1 294  
10 A2 3026 2 A2 3024  
11 A2 1404 -1 A2 1405  
12 A2 918 -19 A2 937  
13 A2 284 -42 A2 326  
14 A2 178   A2   CH3 torsion
15 B1 3030 5 B1 3025 B1 & B2 reversed
16 B1 1418 -10 B1 1428 B1 & B2 reversed
17 B1 1268 -1 B1 1269 B1 & B2 reversed
18 B1 976 -10 B1 986 B1 & B2 reversed
19 B1 340 -56 B1 396 B1 & B2 reversed
20 B1 207 -55 B1 262 B1 & B2 reversed
21 B2 3020 3 B2 3017 B1 & B2 reversed
22 B2 2916 -20 B2 2936 B1 & B2 reversed
23 B2 1403 -35 B2 1438 B1 & B2 reversed
24 B2 1319 -3 B2 1322 B1 & B2 reversed
25 B2 932 -26 B2 958 B1 & B2 reversed
26 B2 743 -28 B2 771 B1 & B2 reversed
27 B2 439 -26 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.908

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.