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/3-21G

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
HDO Water-d1 Cs C2v
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer Cs C2h
NH3NH3 Ammonia Dimer Cs C2h
BeOH beryllium hydroxide Cs C∞v
H2O2 Hydrogen peroxide C2 C2h
CH3O Methoxy radical C3v C1
H2OH2O water dimer Cs Ci
H2ONH3 Water Ammonia Dimer Cs C1
CH3S thiomethoxy C3v C1
NHCHNH2 aminomethanimine C1 Cs
N2O- Nitrous oxide anion C∞v Cs
H2OH2CO water formaldehyde dimer Cs C1
CH3OHH2O methanol water dimer Cs C1
CaF2 Calcium difluoride C2v D∞h
C4 Carbon tetramer D∞h C2h
C4 Carbon tetramer D∞h C2h
CH3CCCH3 2-Butyne D3h D3
C4H6 1-Methylcyclopropene Cs C1
ONNO NO dimer C2h C2v
CH3NO2 Methane, nitro- Cs C1
H2OHCOOH Water formic acid dimer 1 Cs C1
SO3- Sulfur trioxide anion D3h C3v
NH2CSNH2 Thiourea C2 C2v
CH2ClCHO chloroacetaldehyde C1 Cs
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C5H8 1,3-Pentadiene, (E)- Cs C1
C5H8 1,2-Pentadiene Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
C4H9N Pyrrolidine Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH2CHCONH2 Acrylamide Cs C1
C4H6O Cyclobutanone C2v Cs
C4H6O Furan, 2,3-dihydro- Cs C1
CH3COOCH3 methyl acetate Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H10 3-Hexyne C2v C2
C6H10 2-Hexyne Cs C1
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C2O4-- oxalate anion D2d D2h
C2H4N2O2 Oxalamide C1 C2h
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C6H5NH2 aniline Cs C2v
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs