return to home page

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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3092 74 A1 3018 B1 & B2 reversed
2 A1 2983 47 A1 2936  
3 A1 1473 22 A1 1451  
4 A1 1365 28 A1 1337  
5 A1 1038 -83 A1 1121  
6 A1 925 -88 A1 1013  
7 A1 562 -141 A1 703  
8 A1 412 -84 A1 496  
9 A1 244 -50 A1 294  
10 A2 3093 69 A2 3024  
11 A2 1472 67 A2 1405  
12 A2 925 -12 A2 937  
13 A2 203 -123 A2 326  
14 A2 142   A2   CH3 torsion
15 B1 3096 71 B1 3025 B1 & B2 reversed
16 B1 1486 58 B1 1428 B1 & B2 reversed
17 B1 1152 -117 B1 1269 B1 & B2 reversed
18 B1 964 -22 B1 986 B1 & B2 reversed
19 B1 283 -113 B1 396 B1 & B2 reversed
20 B1 171 -91 B1 262 B1 & B2 reversed
21 B2 3091 74 B2 3017 B1 & B2 reversed
22 B2 2981 45 B2 2936 B1 & B2 reversed
23 B2 1463 25 B2 1438 B1 & B2 reversed
24 B2 1342 20 B2 1322 B1 & B2 reversed
25 B2 941 -17 B2 958 B1 & B2 reversed
26 B2 629 -142 B2 771 B1 & B2 reversed
27 B2 325 -140 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9545

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.