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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

LSDA/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3088 70 A1 3018 B1 & B2 reversed
2 A1 2963 27 A1 2936  
3 A1 1333 -118 A1 1451  
4 A1 1219 -118 A1 1337  
5 A1 1095 -26 A1 1121  
6 A1 932 -81 A1 1013  
7 A1 652 -51 A1 703  
8 A1 438 -58 A1 496  
9 A1 247 -47 A1 294  
10 A2 3092 68 A2 3024  
11 A2 1321 -84 A2 1405  
12 A2 837 -100 A2 937  
13 A2 259 -67 A2 326  
14 A2 162   A2   CH3 torsion
15 B1 3095 70 B1 3025 B1 & B2 reversed
16 B1 1342 -86 B1 1428 B1 & B2 reversed
17 B1 1286 17 B1 1269 B1 & B2 reversed
18 B1 902 -84 B1 986 B1 & B2 reversed
19 B1 317 -79 B1 396 B1 & B2 reversed
20 B1 196 -66 B1 262 B1 & B2 reversed
21 B2 3087 70 B2 3017 B1 & B2 reversed
22 B2 2961 25 B2 2936 B1 & B2 reversed
23 B2 1320 -118 B2 1438 B1 & B2 reversed
24 B2 1199 -123 B2 1322 B1 & B2 reversed
25 B2 870 -88 B2 958 B1 & B2 reversed
26 B2 696 -75 B2 771 B1 & B2 reversed
27 B2 408 -57 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.989

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.