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 LSDA/cc-pV(T+d)Z

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
NH3NH3 Ammonia Dimer Cs C1
CH3O Methoxy radical C3v C1
H2OH2O water dimer Cs C1
H2ONH3 Water Ammonia Dimer Cs C1
NaOH sodium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
C3 carbon trimer D∞h C2v
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid C∞v Cs
H2OH2CO water formaldehyde dimer Cs C1
C4 Carbon tetramer D∞h C2h
C4H6 1-Methylcyclopropene Cs C1
C(CH3)3 Tert-butyl radical C3v Cs
NO3 Nitrogen trioxide D3h C2v
H2OHCOOH Water formic acid dimer 1 Cs C1
CH3COCH3 Acetone C2v C2
C5H8 1,2-Pentadiene Cs C1
C5H10 Cyclopentane D5h C1
C5H10 1-Butene, 2-methyl- Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH2CHCONH2 Acrylamide Cs C1
C4H6O Furan, 2,3-dihydro- Cs C1
C4H6O Cyclobutanone C2v Cs
CH3COOCH3 methyl acetate Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C6H8 (E)-hexa-2,3,4-triene C2h Cs
C6H10 3-Hexyne C2v C2
C6H12 2,3-dimethyl-but-2-ene D2h D2
C6H12 hex-1-ene C1 Cs
C6H12 Cyclohexane D3d S6
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,2-dimethyl- C1 Cs
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
C4H7NO Oxazole, 4,5-dihydro-2-methyl- Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 3(4H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 2(3H)-Pyridinone Cs C1
C6H6O 2,4-Cyclohexadienone Cs C1
C6H5CHCH2 Styrene Cs C1