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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

BLYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3074 56 A1 3018 B1 & B2 reversed
2 A1 2977 41 A1 2936  
3 A1 1419 -32 A1 1451  
4 A1 1303 -34 A1 1337  
5 A1 1057 -64 A1 1121  
6 A1 963 -50 A1 1013  
7 A1 590 -113 A1 703  
8 A1 437 -59 A1 496  
9 A1 254 -40 A1 294  
10 A2 3074 50 A2 3024  
11 A2 1407 2 A2 1405  
12 A2 895 -42 A2 937  
13 A2 269 -57 A2 326  
14 A2 169   A2   CH3 torsion
15 B1 3078 53 B1 3025 B1 & B2 reversed
16 B1 1421 -7 B1 1428 B1 & B2 reversed
17 B1 1231 -38 B1 1269 B1 & B2 reversed
18 B1 949 -37 B1 986 B1 & B2 reversed
19 B1 332 -64 B1 396 B1 & B2 reversed
20 B1 196 -66 B1 262 B1 & B2 reversed
21 B2 3072 55 B2 3017 B1 & B2 reversed
22 B2 2974 38 B2 2936 B1 & B2 reversed
23 B2 1410 -28 B2 1438 B1 & B2 reversed
24 B2 1284 -38 B2 1322 B1 & B2 reversed
25 B2 910 -48 B2 958 B1 & B2 reversed
26 B2 660 -111 B2 771 B1 & B2 reversed
27 B2 410 -55 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9961

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.