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 C4H4O (Furan)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3161 A1 3161  
2   -3140 A1 3140  
3   -1491 A1 1491  
4   -1384 A1 1384  
5   -1140 A1 1140  
6   -1066 A1 1066  
7   -995 A1 995  
8   -871 A1 871  
9   -838 A2 838  
10   -728 A2 728  
11   -603 A2 603  
12   -863 B1 863  
13   -745 B1 745  
14   -613 B1 613  
15   -3154 B2 3154  
16   -3129 B2 3129  
17   -1556 B2 1556  
18   -1267 B2 1267  
19   -1180 B2 1180  
20   -1040 B2 1040  
21   -873 B2 873  
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.