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 MP2/TZVP

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
H2S- Hydrogen sulfide anion Cs C2v
C2H Ethynyl radical C∞v Cs
C2H4- Ethylene anion C2h C2v
BeOH beryllium monohydroxide Cs C∞v
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
SF2- sulfur difluoride anion D∞h C2v
CaF2 Calcium difluoride C2v D∞h
Zn(CH3)2 dimethyl zinc D3d D3
C4H6 1-Methylcyclopropene C1 Cs
NO3 Nitrogen trioxide D3h C2v
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
NF3- Nitrogen trifluoride anion Cs C1
SO3- Sulfur trioxide anion D3h C3v
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H5 cyclopentadienyl radical D5h C2v
C5H8 1,2-Pentadiene C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
CH2CHOCHCH2 Vinyl ether C1 C2
C4H6O Cyclobutanone C2v Cs
C2H6N2O Urea, methyl- Cs C1
C4H8S Thiophene, tetrahydro- C1 C2
CHCl2CHO dichloroacetaldehyde C1 Cs
CBrCl3 Methane, bromotrichloro- C3v C1
C6H6 2,4-Hexadiyne D3d C2
C6H10 Cyclopentene, 4-methyl- C1 Cs
C6H10 3-Hexyne C2v C2
C6H12 3-methylenepentane C1 C2
C6H12 Cyclopentane, methyl- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C5H7N Cyclobutanecarbonitrile Cs C1
C2O4-- oxalate anion D2d D2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C3H7ONO Propyl nitrite Cs C1
C7H7+ cycloheptatrienyl cation D7h Cs
C5H5NO 3(6H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H5CHCH2 Styrene Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
CH3COC6H5 acetophenone C1 Cs