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 QCISD/6-31G

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
SiH2D2 silane-d2 C2v Cs
C2H4+ Ethylene cation D2h D2
H2O2 Hydrogen peroxide C2 C2h
C3 carbon trimer D∞h C2v
NH2CN cyanamide Cs C2v
HCCO ketenyl radical C∞v C1
HCCO ketenyl radical C∞v C1
HCNO fulminic acid C∞v Cs
CaF2 Calcium difluoride C2v D∞h
C4 Carbon tetramer D∞h C2h
C4 Carbon tetramer D∞h C2h
C4H2 Diacetylene D∞h C2h
C4H2 Diacetylene C∞v C2h
H2CCCCH2 Butatriene D2h C2h
C4H6 1-Methylcyclopropene C1 Cs
HCCCN Cyanoacetylene C∞v Cs
CH3COO- acetate anion Cs C1
HCONHCH3 N-methylformamide Cs C1
C2F2 difluoroacetylene D∞h C2h
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H10 3-Hexyne C2v C2
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C7H7+ cycloheptatrienyl cation D7h Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs