National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Compare vibrational frequencies in CCCBDB for C2H4S (Thiirane)

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3030 16 A1 3014  
2 A1 1480 24 A1 1457  
3 A1 1111 1 A1 1110  
4 A1 1051 27 A1 1024  
5 A1 511 -117 A1 627  
6 A2 3120 32 A2 3088  
7 A2 1192 17 A2 1175  
8 A2 890 -5 A2 895  
9 B1 3131 43 B1 3088  
10 B1 912 -33 B1 945  
11 B1 825 1 B1 824  
12 B2 3022 9 B2 3013  
13 B2 1454 18 B2 1436  
14 B2 1098 47 B2 1051  
15 B2 559 -101 B2 660  
The calculated vibrational frequencies were scaled by 0.8999

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.