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 QCISD/6-31+G**

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
C3 carbon trimer D∞h C2v
BO2 Boron dioxide D∞h Cs
N2O- Nitrous oxide anion C∞v Cs
HCNO fulminic acid C∞v Cs
CaF2 Calcium difluoride C2v D∞h
CH3CCCH3 2-Butyne D3h D3
CH3COO- acetate anion Cs C1
CH3COCH3 Acetone C2v C2
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde C1 Cs
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C2H6N2O Urea, methyl- Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C2v
C6H14 Butane, 2,3-dimethyl- C2 C2h
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C2H4N2O2 Oxalamide C1 C2
B2Cl4 Diboron tetrachloride D2d D2
C8H6 Pentalene C2h Cs
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs
C10H8 Azulene C2v Cs
C6N4 Tetracyanoethylene D2h Cs
C12H10N2 azobenzene C2h Cs