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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

PBEPBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3080 62 A1 3018 B1 & B2 reversed
2 A1 2975 39 A1 2936  
3 A1 1420 -31 A1 1451  
4 A1 1305 -32 A1 1337  
5 A1 1090 -31 A1 1121  
6 A1 971 -42 A1 1013  
7 A1 629 -74 A1 703  
8 A1 449 -47 A1 496  
9 A1 252 -42 A1 294  
10 A2 3079 55 A2 3024  
11 A2 1408 3 A2 1405  
12 A2 900 -37 A2 937  
13 A2 260 -66 A2 326  
14 A2 180   A2   CH3 torsion
15 B1 3083 58 B1 3025 B1 & B2 reversed
16 B1 1424 -4 B1 1428 B1 & B2 reversed
17 B1 1281 12 B1 1269 B1 & B2 reversed
18 B1 955 -31 B1 986 B1 & B2 reversed
19 B1 334 -62 B1 396 B1 & B2 reversed
20 B1 207 -55 B1 262 B1 & B2 reversed
21 B2 3079 62 B2 3017 B1 & B2 reversed
22 B2 2972 36 B2 2936 B1 & B2 reversed
23 B2 1410 -28 B2 1438 B1 & B2 reversed
24 B2 1286 -36 B2 1322 B1 & B2 reversed
25 B2 911 -47 B2 958 B1 & B2 reversed
26 B2 696 -75 B2 771 B1 & B2 reversed
27 B2 410 -55 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9857

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.