National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
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XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.3.a. (XVIII.A.3.)

Species with point groups that differ from experiment at BLYP/cc-pV(T+d)Z

  Point group
Species Name Experimental Calculated
C2H Ethynyl radical C∞v Cs
HCN+ hydrogen cyanide cation C∞v Cs
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid C∞v Cs
CH3NO2 Methane, nitro- Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C6H8 (E)-hexa-2,3,4-triene C2h Cs
C6H12 hex-1-ene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs