National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 C4H4S (Thiophene)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3126 A1 3126  
2   -3098 A1 3098  
3   -1409 A1 1409  
4   -1360 A1 1360  
5   -1083 A1 1083  
6   -1036 A1 1036  
7   -872 A1 872  
8   -608 A1 608  
9   -867 A2 867  
10   -688 A2 688  
11   -567 A2 567  
12   -839 B1 839  
13   -712 B1 712  
14   -452 B1 452  
15   -3125 B2 3125  
16   -3086 B2 3086  
17   -1504 B2 1504  
18   -1256 B2 1256  
19   -1085 B2 1085  
20   -903 B2 903  
21   -751 B2 751  
The calculated vibrational frequencies were scaled by 0.936

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.