return to home page

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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3LYP/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3070 52 A1 3018 B1 & B2 reversed
2 A1 2968 32 A1 2936  
3 A1 1404 -47 A1 1451  
4 A1 1301 -36 A1 1337  
5 A1 1063 -58 A1 1121  
6 A1 958 -55 A1 1013  
7 A1 619 -84 A1 703  
8 A1 434 -62 A1 496  
9 A1 242 -52 A1 294  
10 A2 3071 47 A2 3024  
11 A2 1399 -6 A2 1405  
12 A2 893 -44 A2 937  
13 A2 264 -62 A2 326  
14 A2 160   A2   CH3 torsion
15 B1 3075 50 B1 3025 B1 & B2 reversed
16 B1 1413 -15 B1 1428 B1 & B2 reversed
17 B1 1228 -41 B1 1269 B1 & B2 reversed
18 B1 944 -42 B1 986 B1 & B2 reversed
19 B1 320 -76 B1 396 B1 & B2 reversed
20 B1 193 -69 B1 262 B1 & B2 reversed
21 B2 3068 51 B2 3017 B1 & B2 reversed
22 B2 2965 29 B2 2936 B1 & B2 reversed
23 B2 1395 -43 B2 1438 B1 & B2 reversed
24 B2 1280 -42 B2 1322 B1 & B2 reversed
25 B2 904 -54 B2 958 B1 & B2 reversed
26 B2 686 -85 B2 771 B1 & B2 reversed
27 B2 407 -58 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9657

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.