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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

LSDA/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3041 23 A1 3018 B1 & B2 reversed
2 A1 2946 10 A1 2936  
3 A1 1434 -17 A1 1451  
4 A1 1340 3 A1 1337  
5 A1 1155 34 A1 1121  
6 A1 995 -18 A1 1013  
7 A1 678 -25 A1 703  
8 A1 473 -23 A1 496  
9 A1 278 -16 A1 294  
10 A2 3046 22 A2 3024  
11 A2 1415 10 A2 1405  
12 A2 912 -25 A2 937  
13 A2 262 -64 A2 326  
14 A2 196   A2   CH3 torsion
15 B1 3051 26 B1 3025 B1 & B2 reversed
16 B1 1438 10 B1 1428 B1 & B2 reversed
17 B1 1372 103 B1 1269 B1 & B2 reversed
18 B1 976 -10 B1 986 B1 & B2 reversed
19 B1 344 -52 B1 396 B1 & B2 reversed
20 B1 230 -32 B1 262 B1 & B2 reversed
21 B2 3040 23 B2 3017 B1 & B2 reversed
22 B2 2944 8 B2 2936 B1 & B2 reversed
23 B2 1419 -19 B2 1438 B1 & B2 reversed
24 B2 1324 2 B2 1322 B1 & B2 reversed
25 B2 929 -29 B2 958 B1 & B2 reversed
26 B2 737 -34 B2 771 B1 & B2 reversed
27 B2 415 -50 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.982

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.