National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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IV.D.3.a. (XVIII.A.3.)

Species with point groups that differ from experiment at PBEPBE/aug-cc-pVDZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
C2H Ethynyl radical C∞v Cs
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
NaOH sodium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
C3 carbon trimer D∞h C2v
BO2 Boron dioxide D∞h C∞v
N2O- Nitrous oxide anion C∞v Cs
C4H2 Diacetylene D∞h C2h
C4H6 1-Methylcyclopropene Cs C1
C(CH3)3 Tert-butyl radical C3v Cs
CH3COCH3 Acetone C2v C2
SeO3 selenium trioxide C3v D3h
C5H8 1,2-Pentadiene Cs C1
C5H8 1,3-Pentadiene, (Z)- Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
C5H10 Cyclopentane D5h C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH2CHCONH2 Acrylamide Cs C1
C4H6O Cyclobutanone C2v Cs
C4H6O Furan, 2,3-dihydro- Cs C1
C2H6N2O Urea, methyl- Cs C1
CH3COOCH3 methyl acetate Cs C1
C4H8O Cyclobutanol Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- C3v Cs
C6H8 (E)-hexa-2,3,4-triene C2h Cs
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C1
C6H10 3-Hexyne C2v C2
C6H12 hex-1-ene C1 Cs
C6H12 2,3-dimethyl-but-2-ene D2h D2
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C5H9N Propanenitrile, 2,2-dimethyl- C3v Cs
C2H4N2O2 Oxalamide C1 C2h
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C6H5CHCH2 Styrene Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h