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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B1B95/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3053 35 A1 3018 B1 & B2 reversed
2 A1 2953 17 A1 2936  
3 A1 1394 -57 A1 1451  
4 A1 1285 -52 A1 1337  
5 A1 1129 8 A1 1121  
6 A1 962 -51 A1 1013  
7 A1 659 -44 A1 703  
8 A1 464 -32 A1 496  
9 A1 251 -43 A1 294  
10 A2 3059 35 A2 3024  
11 A2 1383 -22 A2 1405  
12 A2 885 -52 A2 937  
13 A2 276 -50 A2 326  
14 A2 169   A2   CH3 torsion
15 B1 3063 38 B1 3025 B1 & B2 reversed
16 B1 1400 -28 B1 1428 B1 & B2 reversed
17 B1 1314 45 B1 1269 B1 & B2 reversed
18 B1 943 -43 B1 986 B1 & B2 reversed
19 B1 333 -63 B1 396 B1 & B2 reversed
20 B1 201 -61 B1 262 B1 & B2 reversed
21 B2 3052 35 B2 3017 B1 & B2 reversed
22 B2 2951 15 B2 2936 B1 & B2 reversed
23 B2 1384 -54 B2 1438 B1 & B2 reversed
24 B2 1269 -53 B2 1322 B1 & B2 reversed
25 B2 900 -58 B2 958 B1 & B2 reversed
26 B2 716 -55 B2 771 B1 & B2 reversed
27 B2 430 -35 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9571

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.