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)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3044 34 Ag 3010  
2 Ag 1236 -179 Ag 1415  
3 Ag 884 -125 Ag 1009  
4 Ag 621 -115 Ag 736  
5 Au 231 -104 Au 335  
6 B1u 3041 -45 B1u 3086  
7 B1u 1039 -165 B1u 1204  
8 B1u 930 -163 B1u 1093  
9 B2g 863 -131 B2g 994  
10 B2g 691 -110 B2g 801  
11 B2u 1302 -146 B2u 1448  
12 B2u 987 -117 B2u 1104  
13 B2u 693 -190 B2u 883  
14 B3g 1353 -172 B3g 1525  
15 B3g 1158 -132 B3g 1290  
16 B3g 547 -93 B3g 640  
17 B3u 793 -136 B3u 929  
18 B3u 186 -68 B3u 254  
The calculated vibrational frequencies were scaled by 0.883

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.