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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III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for BH3+ (boron trihydride cation)

A = HF/6-31G*

B = MP2/6-31G*

scale factors=0.8985, 0.943

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  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 ?a A1   2161 2543 -381.7 0.850   1.024 1.011 0.014 1.014   48.61 10.79 37.82 4.506
2 ?a A1   1962 1018 943.4 1.927   1.107 1.209 -0.102 0.915   734.03 0.01 734.02 78088.690
3 ?a A1   1544 967 576.9 1.597   1.009 1.035 -0.027 0.974   265.11 40.97 224.14 6.470
4 ?a B1   771 926 -155.3 0.832   1.252 1.211 0.041 1.034   2.96 13.32 -10.36 0.222
5