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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

mPW1PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3025 7 A1 3018 B1 & B2 reversed
2 A1 2938 2 A1 2936  
3 A1 1450 -1 A1 1451  
4 A1 1367 30 A1 1337  
5 A1 1132 11 A1 1121  
6 A1 1002 -11 A1 1013  
7 A1 667 -36 A1 703  
8 A1 472 -24 A1 496  
9 A1 277 -17 A1 294  
10 A2 3031 7 A2 3024  
11 A2 1436 31 A2 1405  
12 A2 933 -4 A2 937  
13 A2 268 -58 A2 326  
14 A2 187   A2   CH3 torsion
15 B1 3036 11 B1 3025 B1 & B2 reversed
16 B1 1454 26 B1 1428 B1 & B2 reversed
17 B1 1338 69 B1 1269 B1 & B2 reversed
18 B1 991 5 B1 986 B1 & B2 reversed
19 B1 346 -50 B1 396 B1 & B2 reversed
20 B1 218 -44 B1 262 B1 & B2 reversed
21 B2 3023 6 B2 3017 B1 & B2 reversed
22 B2 2936 -0 B2 2936 B1 & B2 reversed
23 B2 1438 -0 B2 1438 B1 & B2 reversed
24 B2 1352 30 B2 1322 B1 & B2 reversed
25 B2 943 -15 B2 958 B1 & B2 reversed
26 B2 733 -38 B2 771 B1 & B2 reversed
27 B2 420 -45 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9496

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.