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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3PW91/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3057 39 A1 3018 B1 & B2 reversed
2 A1 2956 20 A1 2936  
3 A1 1399 -52 A1 1451  
4 A1 1302 -35 A1 1337  
5 A1 1097 -24 A1 1121  
6 A1 970 -43 A1 1013  
7 A1 644 -59 A1 703  
8 A1 457 -39 A1 496  
9 A1 258 -36 A1 294  
10 A2 3062 38 A2 3024  
11 A2 1386 -19 A2 1405  
12 A2 895 -42 A2 937  
13 A2 278 -48 A2 326  
14 A2 175   A2   CH3 torsion
15 B1 3066 41 B1 3025 B1 & B2 reversed
16 B1 1401 -27 B1 1428 B1 & B2 reversed
17 B1 1281 12 B1 1269 B1 & B2 reversed
18 B1 954 -32 B1 986 B1 & B2 reversed
19 B1 340 -56 B1 396 B1 & B2 reversed
20 B1 206 -56 B1 262 B1 & B2 reversed
21 B2 3056 39 B2 3017 B1 & B2 reversed
22 B2 2954 18 B2 2936 B1 & B2 reversed
23 B2 1389 -49 B2 1438 B1 & B2 reversed
24 B2 1283 -39 B2 1322 B1 & B2 reversed
25 B2 912 -46 B2 958 B1 & B2 reversed
26 B2 707 -64 B2 771 B1 & B2 reversed
27 B2 431 -34 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9631

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.