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
IIICalculated data
IVData comparisons
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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/CEP-31G*

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
AlH2 aluminum dihydride C2v Cs
C2H Ethynyl radical C∞v Cs
H2OH2O water dimer Cs Ci
MgOH magnesium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
C5H8 1,2-Pentadiene C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Cyclobutanone C2v Cs
C2H6N2O Urea, methyl- Cs C1
C3H8O2 1,3-Propanediol C1 C2v
C6H6 2,4-Hexadiyne D3h D3d
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C2h
C6H10 2-Hexyne Cs C1
C6H12 Cyclohexane D3d S6
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C2H6N2O2 (E)-Azodioxymethane C2h C2
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
C6H5CH3 toluene Cs C1
C5H5NO 3(2H)-Pyridinone Cs C1