National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
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 B2PLYP=FULLultrafine/cc-pVTZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
H2S- Hydrogen sulfide anion Cs C2v
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
BO2 Boron dioxide D∞h C∞v
CaF2 Calcium difluoride C2v D∞h
C4H6 1-Methylcyclopropene C1 Cs
B(CH3)3 trimethylborane C3h C3v
NO3 Nitrogen trioxide D3h C2v
HOCH2CN cyanomethanol C1 Cs
C3H4O Methylketene Cs C1
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
SO3- Sulfur trioxide anion D3h C3v
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H8 1,3-Pentadiene, (Z)- Cs C1
C5H8 1,2-Pentadiene C1 Cs
C3H6N2 3-Aminopropionitrile Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
C4H6O Cyclobutanone C2v Cs
C3H6O2 1,3-Dioxolane C2 C1
C4H8S Thiophene, tetrahydro- C1 C2
CHCl2CHO dichloroacetaldehyde C1 Cs
CBrCl3 Methane, bromotrichloro- C3v Cs
C6H10 3-Hexyne C2v C2
C6H12 3-methylenepentane C1 C2
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2O4-- oxalate anion D2d D2h
C4H4O2 2(5H)-Furanone Cs C1
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
B2F4 Diboron tetrafluoride D2h D2d
C7H7+ cycloheptatrienyl cation D7h Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
C8H16 cyclooctane Cs D4d