return to home page

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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3060 62 A1 2998  
2 A1 2955 25 A1 2930  
3 A1 1478 34 A1 1444  
4 A1 1350 19 A1 1331  
5 A1 1031 58 A1 973  
6 A1 622 -73 A1 695  
7 A1 232 -50 A1 282  
8 A2 3051 99 A2 2952  
9 A2 1463 43 A2 1420  
10 A2 932 13 A2 919  
11 A2 165        
12 B1 3047 77 B1 2970  
13 B1 1474 35 B1 1439  
14 B1 965 -8 B1 973  
15 B1 166 -16 B1 182  
16 B2 3061 63 B2 2998  
17 B2 2957 27 B2 2930  
18 B2 1468 24 B2 1444  
19 B2 1324 9 B2 1315  
20 B2 910 7 B2 903  
21 B2 664 -79 B2 743  
The calculated vibrational frequencies were scaled by 0.9546

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.