National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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.D.3.a. (XVIII.A.3.)

Species with point groups that differ from experiment at LSDA/3-21G*

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
BeOH beryllium hydroxide Cs C∞v
H2OH2O water dimer Cs C1
H2OH2O water dimer Cs C1
H5O2+ Dihydroxonium ion C2 C1
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
C3 carbon trimer D∞h C2v
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
CaF2 Calcium difluoride C2v D∞h
Zn(CH3)2 dimethyl zinc D3d C2v
C4 Carbon tetramer D∞h C2h
C4 Carbon tetramer D∞h C2h
C(CH3)3 Tert-butyl radical C3v Cs
NO3 Nitrogen trioxide D3h C2v
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C4H6O Cyclobutanone C2v Cs
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- C3v Cs
C6H10 2-Hexyne Cs C1
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C5H9N Propanenitrile, 2,2-dimethyl- C3v Cs
C2O4-- oxalate anion D2d D2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C5H12S Propane, 2-(ethylthio)- Cs C1
N2O5 Dinitrogen pentoxide Cs C2
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C4F4 tetrafluorcyclobutadiene C2h D4h