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

Compare vibrational frequencies in CCCBDB for CH3SCH3 (Dimethyl sulfide)

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3083 85 A1 2998  
2 A1 2971 41 A1 2930  
3 A1 1479 35 A1 1444  
4 A1 1348 17 A1 1331  
5 A1 1028 55 A1 973  
6 A1 596 -99 A1 695  
7 A1 231 -51 A1 282  
8 A2 3067 115 A2 2952  
9 A2 1462 42 A2 1420  
10 A2 932 13 A2 919  
11 A2 159        
12 B1 3063 93 B1 2970  
13 B1 1469 30 B1 1439  
14 B1 964 -9 B1 973  
15 B1 153 -29 B1 182  
16 B2 3083 85 B2 2998  
17 B2 2973 43 B2 2930  
18 B2 1471 27 B2 1444  
19 B2 1324 9 B2 1315  
20 B2 904 1 B2 903  
21 B2 639 -104 B2 743  
The calculated vibrational frequencies were scaled by 0.9924

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.