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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

mPW1PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3050 32 A1 3018 B1 & B2 reversed
2 A1 2950 14 A1 2936  
3 A1 1411 -40 A1 1451  
4 A1 1318 -19 A1 1337  
5 A1 1103 -18 A1 1121  
6 A1 980 -33 A1 1013  
7 A1 653 -50 A1 703  
8 A1 459 -37 A1 496  
9 A1 259 -35 A1 294  
10 A2 3055 31 A2 3024  
11 A2 1398 -7 A2 1405  
12 A2 907 -30 A2 937  
13 A2 278 -48 A2 326  
14 A2 181   A2   CH3 torsion
15 B1 3059 34 B1 3025 B1 & B2 reversed
16 B1 1415 -13 B1 1428 B1 & B2 reversed
17 B1 1286 17 B1 1269 B1 & B2 reversed
18 B1 967 -19 B1 986 B1 & B2 reversed
19 B1 341 -55 B1 396 B1 & B2 reversed
20 B1 210 -52 B1 262 B1 & B2 reversed
21 B2 3048 31 B2 3017 B1 & B2 reversed
22 B2 2947 11 B2 2936 B1 & B2 reversed
23 B2 1401 -37 B2 1438 B1 & B2 reversed
24 B2 1299 -23 B2 1322 B1 & B2 reversed
25 B2 920 -38 B2 958 B1 & B2 reversed
26 B2 716 -55 B2 771 B1 & B2 reversed
27 B2 432 -33 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9544

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.