National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 C2H3N3 (1H-1,2,4-Triazole)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1     A'   reported 3200 but this seems too low
2   -3140 A' 3140  
3   -3110 A' 3110  
4   -1540 A' 1540  
5   -1495 A' 1495  
6     A'   1473 questionable
7     A'   1390 questionable
8   -1280 A' 1280  
9   -1190 A' 1190  
10   -1155 A' 1155  
11   -1070 A' 1070  
12   -965 A' 965  
13   -930 A' 930  
14   -990 A" 990  
15   -885 A" 885  
16   -693 A" 693  
17   -660 A" 660  
18   -640 A" 640  
The calculated vibrational frequencies were scaled by 0.9406

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.