return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

MP2/CEP-31G*

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3069 51 A1 3018 B1 & B2 reversed
2 A1 2948 12 A1 2936  
3 A1 1407 -44 A1 1451  
4 A1 1321 -16 A1 1337  
5 A1 1084 -37 A1 1121  
6 A1 979 -34 A1 1013  
7 A1 660 -43 A1 703  
8 A1 439 -57 A1 496  
9 A1 253 -41 A1 294  
10 A2 3073 49 A2 3024  
11 A2 1399 -6 A2 1405  
12 A2 914 -23 A2 937  
13 A2 275 -51 A2 326  
14 A2 158   A2   CH3 torsion
15 B1 3076 51 B1 3025 B1 & B2 reversed
16 B1 1414 -14 B1 1428 B1 & B2 reversed
17 B1 1248 -21 B1 1269 B1 & B2 reversed
18 B1 963 -23 B1 986 B1 & B2 reversed
19 B1 332 -64 B1 396 B1 & B2 reversed
20 B1 199 -63 B1 262 B1 & B2 reversed
21 B2 3067 50 B2 3017 B1 & B2 reversed
22 B2 2946 10 B2 2936 B1 & B2 reversed
23 B2 1398 -40 B2 1438 B1 & B2 reversed
24 B2 1302 -20 B2 1322 B1 & B2 reversed
25 B2 925 -33 B2 958 B1 & B2 reversed
26 B2 724 -47 B2 771 B1 & B2 reversed
27 B2 421 -44 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9494

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.