National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XVIIIon data
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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 HF/3-21G*

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
C2H4+ Ethylene cation D2h D2
HO2+ Hydroperoxy cation Cs C∞v
H2O2 Hydrogen peroxide C2 C2h
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
C3 carbon trimer C2v D∞h
NHCHNH2 aminomethanimine C1 Cs
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
HNCO Isocyanic acid Cs C∞v
NaCN Sodium Cyanide Cs C1
CaF2 Calcium difluoride C2v D∞h
Zn(CH3)2 dimethyl zinc D3d C2v
C4H6 1-Methylcyclopropene C1 Cs
CH3COO- acetate anion Cs C1
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
NH2CSNH2 Thiourea C2 C2v
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C4H9N Pyrrolidine Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
B2O3 diboron trioxide C2v D∞h
C4H6O Cyclobutanone C2v Cs
C2H6N2O Urea, methyl- Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H10 3-Hexyne C2v C2
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2O4-- oxalate anion D2d D2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C6H5NH2 aniline Cs C2v
C6H5CHCH2 Styrene Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs