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 C2H2N4 (sym-tetrazine)

BLYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3097 87 Ag 3010  
2 Ag 1364 -51 Ag 1415  
3 Ag 985 -24 Ag 1009  
4 Ag 724 -12 Ag 736  
5 Au 299 -36 Au 335  
6 B1u 3095 9 B1u 3086  
7 B1u 1165 -39 B1u 1204  
8 B1u 1054 -39 B1u 1093  
9 B2g 970 -24 B2g 994  
10 B2g 803 2 B2g 801  
11 B2u 1411 -37 B2u 1448  
12 B2u 1097 -7 B2u 1104  
13 B2u 916 33 B2u 883  
14 B3g 1460 -65 B3g 1525  
15 B3g 1277 -13 B3g 1290  
16 B3g 626 -14 B3g 640  
17 B3u 896 -33 B3u 929  
18 B3u 151 -103 B3u 254  
The calculated vibrational frequencies were scaled by 0.9945

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.