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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3119 101 A1 3018 B1 & B2 reversed
2 A1 2997 61 A1 2936  
3 A1 1445 -6 A1 1451  
4 A1 1305 -32 A1 1337  
5 A1 1004 -117 A1 1121  
6 A1 884 -129 A1 1013  
7 A1 521 -182 A1 703  
8 A1 382 -114 A1 496  
9 A1 227 -67 A1 294  
10 A2 3114 90 A2 3024  
11 A2 1444 39 A2 1405  
12 A2 884 -53 A2 937  
13 A2 186 -140 A2 326  
14 A2 130   A2   CH3 torsion
15 B1 3118 93 B1 3025 B1 & B2 reversed
16 B1 1459 31 B1 1428 B1 & B2 reversed
17 B1 1118 -151 B1 1269 B1 & B2 reversed
18 B1 914 -72 B1 986 B1 & B2 reversed
19 B1 263 -133 B1 396 B1 & B2 reversed
20 B1 162 -100 B1 262 B1 & B2 reversed
21 B2 3117 100 B2 3017 B1 & B2 reversed
22 B2 2994 58 B2 2936 B1 & B2 reversed
23 B2 1433 -5 B2 1438 B1 & B2 reversed
24 B2 1282 -40 B2 1322 B1 & B2 reversed
25 B2 899 -59 B2 958 B1 & B2 reversed
26 B2 577 -194 B2 771 B1 & B2 reversed
27 B2 296 -169 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9909

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.