return to home page

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

Compare vibrational frequencies in CCCBDB for C2H6O2S (Dimethyl sulfone)

B3LYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3045 27 A1 3018 B1 & B2 reversed
2 A1 2952 16 A1 2936  
3 A1 1410 -41 A1 1451  
4 A1 1299 -38 A1 1337  
5 A1 1105 -16 A1 1121  
6 A1 971 -42 A1 1013  
7 A1 631 -72 A1 703  
8 A1 459 -37 A1 496  
9 A1 255 -39 A1 294  
10 A2 3048 24 A2 3024  
11 A2 1400 -5 A2 1405  
12 A2 900 -37 A2 937  
13 A2 278 -48 A2 326  
14 A2 168   A2   CH3 torsion
15 B1 3053 28 B1 3025 B1 & B2 reversed
16 B1 1416 -12 B1 1428 B1 & B2 reversed
17 B1 1284 15 B1 1269 B1 & B2 reversed
18 B1 954 -32 B1 986 B1 & B2 reversed
19 B1 338 -58 B1 396 B1 & B2 reversed
20 B1 199 -63 B1 262 B1 & B2 reversed
21 B2 3044 27 B2 3017 B1 & B2 reversed
22 B2 2950 14 B2 2936 B1 & B2 reversed
23 B2 1400 -38 B2 1438 B1 & B2 reversed
24 B2 1284 -38 B2 1322 B1 & B2 reversed
25 B2 909 -49 B2 958 B1 & B2 reversed
26 B2 695 -76 B2 771 B1 & B2 reversed
27 B2 428 -37 B2 465 B1 & B2 reversed
The calculated vibrational frequencies were scaled by 0.9651

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.