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 G3B3

  Point group
Species Name Experimental Calculated
BH3- boron trihydride anion C3v D3h
AlH3+ aluminum trihydride cation D3h C2v
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer Cs C2h
CH3CN- acetonitrile anion C3v C1
N2O- Nitrous oxide anion C∞v Cs
N2O- Nitrous oxide anion C∞v Cs
HCCO ketenyl radical Cs C∞v
OClO- Chlorine dioxide anion C2v Cs
CaF2 Calcium difluoride C2v D∞h
NH2CONH2+ Urea cation C2 C1
H2OHCOOH Water formic acid dimer 1 Cs C1
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
SeO3 selenium trioxide C3v D3h
C5H5 cyclopentadienyl radical D5h C2v
C5H10 Cyclopentane D5h C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C5H6O 2-methylfuran Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
N2O5 Dinitrogen pentoxide C2 Cs
C5H5NO 4(1H)-Pryidinone C2v Cs
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs
Fe(CO)5 Iron pentacarbonyl D3h C3h
Fe(C5H5)2 ferrocene D5d C2h
Fe(C5H5)2 ferrocene D5h C2v