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

Compare vibrational frequencies in CCCBDB for C2H4S (Thiirane)

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3067 53 A1 3014  
2 A1 1490 33 A1 1457  
3 A1 1061 -49 A1 1110  
4 A1 1024 0 A1 1024  
5 A1 518 -109 A1 627  
6 A2 3148 60 A2 3088  
7 A2 1196 21 A2 1175  
8 A2 805 -90 A2 895  
9 B1 3165 77 B1 3088  
10 B1 877 -68 B1 945  
11 B1 830 6 B1 824  
12 B2 3061 48 B2 3013  
13 B2 1470 34 B2 1436  
14 B2 1049 -2 B2 1051  
15 B2 517 -143 B2 660  
The calculated vibrational frequencies were scaled by 0.9692

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.