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

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

Compare vibrational frequencies in CCCBDB for C4H2N2 (Fumaronitrile)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3050 Ag 3050  
2   -2230 Ag 2230  
3   -1610 Ag 1610  
4   -1295 Ag 1295  
5   -1000 Ag 1000  
6   -534 Ag 534  
7   -261 Ag 261  
8   -940 Au 940 numbering change from ref
9   -545 Au 545 numbering change from ref
10     Au   numbering change from ref
11   -845 Bg 845 numbering change from ref
12   -383 Bg 383 numbering change from ref
13   -3050 Bu 3050  
14   -2243 Bu 2243  
15   -1259 Bu 1259  
16   -1000 Bu 1000  
17   -534 Bu 534  
18   -148 Bu 148  
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.