National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IIExperimental data
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XIIGeometries
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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 B1B95/6-31G

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
C2H4+ Ethylene cation D2h D2
HCN+ hydrogen cyanide cation C∞v Cs
BeOH beryllium monohydroxide Cs C∞v
BeOH beryllium monohydroxide Cs C∞v
H2OH2O water dimer Cs Ci
H2OH2O water dimer Cs Ci
CH3S thiomethoxy C3v C1
C4H6 1-Methylcyclopropene C1 Cs
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
CH3COCH3 Acetone C2v C2
SO3- Sulfur trioxide anion D3h C3v
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H8 1,2-Pentadiene C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Cyclobutanone C2v Cs
C2H6N2O Urea, methyl- Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H6 2,4-Hexadiyne D3h D3d
C6H10 3-Hexyne C2v C2
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C2H6N2O2 (E)-Azodioxymethane C2h C2
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
C5H12S Propane, 2-methyl-2-(methylthio)- Cs C1
C5H12S 1-Pentanethiol Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs