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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

QCISD/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3058 40 A1 3018 B1 & B2 reversed
2 A1 2952 16 A1 2936  
3 A1 1429 -22 A1 1451  
4 A1 1343 6 A1 1337  
5 A1 1093 -28 A1 1121  
6 A1 987 -26 A1 1013  
7 A1 670 -33 A1 703  
8 A1 460 -36 A1 496  
9 A1 259 -35 A1 294  
10 A2 3057 33 A2 3024  
11 A2 1416 11 A2 1405  
12 A2 927 -10 A2 937  
13 A2 276 -50 A2 326  
14 A2 179   A2   CH3 torsion
15 B1 3060 35 B1 3025 B1 & B2 reversed
16 B1 1431 3 B1 1428 B1 & B2 reversed
17 B1 1273 4 B1 1269 B1 & B2 reversed
18 B1 980 -6 B1 986 B1 & B2 reversed
19 B1 345 -51 B1 396 B1 & B2 reversed
20 B1 210 -52 B1 262 B1 & B2 reversed
21 B2 3057 40 B2 3017 B1 & B2 reversed
22 B2 2950 14 B2 2936 B1 & B2 reversed
23 B2 1421 -17 B2 1438 B1 & B2 reversed
24 B2 1326 4 B2 1322 B1 & B2 reversed
25 B2 938 -20 B2 958 B1 & B2 reversed
26 B2 742 -29 B2 771 B1 & B2 reversed
27 B2 428 -37 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9414

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.