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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3130 112 A1 3018 B1 & B2 reversed
2 A1 2937 1 A1 2936  
3 A1 1441 -10 A1 1451  
4 A1 1238 -99 A1 1337  
5 A1 874 -247 A1 1121  
6 A1 746 -267 A1 1013  
7 A1 528 -175 A1 703  
8 A1 265 -231 A1 496  
9 A1 202 -92 A1 294  
10 A2 3127 103 A2 3024  
11 A2 1443 38 A2 1405  
12 A2 783 -154 A2 937  
13 A2 182 -144 A2 326  
14 A2 40   A2   CH3 torsion
15 B1 3128 103 B1 3025 B1 & B2 reversed
16 B1 1450 22 B1 1428 B1 & B2 reversed
17 B1 944 -325 B1 1269 B1 & B2 reversed
18 B1 779 -207 B1 986 B1 & B2 reversed
19 B1 251 -145 B1 396 B1 & B2 reversed
20 B1 104 -158 B1 262 B1 & B2 reversed
21 B2 3128 111 B2 3017 B1 & B2 reversed
22 B2 2935 -1 B2 2936 B1 & B2 reversed
23 B2 1437 -1 B2 1438 B1 & B2 reversed
24 B2 1220 -102 B2 1322 B1 & B2 reversed
25 B2 783 -175 B2 958 B1 & B2 reversed
26 B2 514 -257 B2 771 B1 & B2 reversed
27 B2 254 -211 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.883

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.