National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
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/cc-pVTZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
CH4+ Methane cation Td Cs
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h C2v
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
C3H3- Propargyl anion Cs C1
CH3CN- acetonitrile anion C3v C1
BO2 Boron dioxide D∞h C∞v
CH3CO+ acetyl cation C3v Cs
CaF2 Calcium difluoride C2v D∞h
NO3 Nitrogen trioxide D3h C2v
C3H4O Methylketene Cs C1
HCONHCH3 N-methylformamide Cs C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H8 1,2-Pentadiene C1 Cs
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
C4H8S Thiophene, tetrahydro- C1 C2
C6H12 3-methylenepentane C1 C2
C6H12 (E)-2-Hexene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2O4-- oxalate anion D2d D2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
C5H5NO 3(2H)-Pyridinone Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1