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 G3

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
C2H6+ ethane cation C2h C1
C2H6+ ethane cation Ci C1
NH3NH3 Ammonia Dimer Cs C2h
H2NO nitroxide C2v C1
MgOH magnesium hydroxide C∞v Cs
NH2CN cyanamide C2v C1
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
N2O- Nitrous oxide anion C∞v Cs
CF2 Difluoromethylene C2v Cs
CHCl2 dichloromethyl radical C2v C1
CH3NNCH3 (Z)-1,2-Dimethyldiazene C2v C2
NH2COOH Carbamic acid Cs C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C5H6 1,3-Cyclopentadiene C2v Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H12 2,3-dimethyl-but-2-ene D2h D2
C2H4CO3 Ethylene carbonate C2v C2
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
(CH3)3CC(CH3)3 tetramethylbutane D3d C1
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h C1
CH3COC6H5 acetophenone C1 Cs
C10H8 Azulene C2v Cs
C4F6 perfluorobutadiene C2h C2
C6H12O6 Inositol D3d C1