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 M06-2X/3-21G*

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
BH3+ boron trihydride cation D3h C2v
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h C2v
ZnH2 Zinc hydride C2v D∞h
NH3NH3 Ammonia Dimer Cs C2h
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
CH3CN- acetonitrile anion C3v C1
CH3CN+ Acetonitrile cation C3v C1
BO2 Boron dioxide D∞h C∞v
N2O- Nitrous oxide anion C∞v Cs
H2OH2CO water formaldehyde dimer Cs C1
CH3OHH2O methanol water dimer Cs C1
NaOCH3 Sodium methoxide C3v C1
Mg(OH)2 Magnesium dihydroxide C2 C1
CaF2 Calcium difluoride C2v D∞h
CH2ClBr Methane, bromochloro- Cs C1
NO3 Nitrogen trioxide D3h C2v
C3H4O Methylketene Cs C1
NH2CONH2+ Urea cation C2 C2v
H2OHCOOH Water formic acid dimer 1 Cs C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
SeO3 selenium trioxide C3v D3h
C5H8 2,3-Pentadiene C2 C1
C5H8 1,3-Pentadiene, (Z)- Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
C5H10 Cyclopentane D5h C1
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
CH3OCH2CN Methoxyacetonitrile Cs C1
C4H6O Cyclobutanone C2v Cs
C3H6O2 1,3-Dioxolane C1 C2
H3PO4 Phosphoric Acid C3 C1
C(CH3)3SH 2-Propanethiol, 2-methyl- C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
CBrCl3 Methane, bromotrichloro- C3v Cs
C6H10 3-Hexyne C2v C2
C6H12 3-methylenepentane C1 C2
C6H12 2,3-dimethyl-but-2-ene D2h D2
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C2O4-- oxalate anion D2d D2h
C2H4N2O2 Oxalamide C1 C2h
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
B2F4 Diboron tetrafluoride D2h D2d
N2O5 Dinitrogen pentoxide C2 Cs
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
C4F4 tetrafluorcyclobutadiene C2h D2h
CH3COC6H5 acetophenone C1 Cs