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

Compare vibrational frequencies in CCCBDB for C2H4S (Thiirane)

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3031 17 A1 3014  
2 A1 1479 22 A1 1457  
3 A1 1109 -1 A1 1110  
4 A1 1048 24 A1 1024  
5 A1 510 -118 A1 627  
6 A2 3121 33 A2 3088  
7 A2 1193 18 A2 1175  
8 A2 889 -6 A2 895  
9 B1 3132 44 B1 3088  
10 B1 910 -35 B1 945  
11 B1 827 3 B1 824  
12 B2 3023 10 B2 3013  
13 B2 1454 18 B2 1436  
14 B2 1093 42 B2 1051  
15 B2 556 -104 B2 660  
The calculated vibrational frequencies were scaled by 0.9004

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.