return to home page

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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3099 81 A1 3018 B1 & B2 reversed
2 A1 2941 5 A1 2936  
3 A1 1424 -27 A1 1451  
4 A1 1359 22 A1 1337  
5 A1 1048 -73 A1 1121  
6 A1 792 -221 A1 1013  
7 A1 569 -134 A1 703  
8 A1 334 -162 A1 496  
9 A1 199 -95 A1 294  
10 A2 3099 75 A2 3024  
11 A2 1427 22 A2 1405  
12 A2 960 23 A2 937  
13 A2 222 -104 A2 326  
14 A2 150   A2   CH3 torsion
15 B1 3101 76 B1 3025 B1 & B2 reversed
16 B1 1437 9 B1 1428 B1 & B2 reversed
17 B1 1046 -223 B1 1269 B1 & B2 reversed
18 B1 891 -95 B1 986 B1 & B2 reversed
19 B1 264 -132 B1 396 B1 & B2 reversed
20 B1 174 -88 B1 262 B1 & B2 reversed
21 B2 3097 80 B2 3017 B1 & B2 reversed
22 B2 2939 3 B2 2936 B1 & B2 reversed
23 B2 1416 -22 B2 1438 B1 & B2 reversed
24 B2 1334 12 B2 1322 B1 & B2 reversed
25 B2 962 4 B2 958 B1 & B2 reversed
26 B2 661 -110 B2 771 B1 & B2 reversed
27 B2 321 -144 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.976

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.