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 BLYP/STO-3G

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
CH3 Methyl radical D3h C3v
CH3 Methyl radical D3h C3v
HDO Water-d1 Cs C2v
SiH3 Silyl radical C3v Cs
C2H4+ Ethylene cation D2h D2
HCN+ hydrogen cyanide cation C∞v Cs
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
H2F2 Hydrogen fluoride dimer Cs C1
NaOH sodium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
N2O- Nitrous oxide anion C∞v Cs
HCNO fulminic acid C∞v Cs
PO2 Phosphorus dioxide C2v Cs
CaF2 Calcium difluoride C2v D∞h
C4 Carbon tetramer D∞h C2h
C4 Carbon tetramer D∞h C2h
C4H6 1-Methylcyclopropene Cs C1
CH3NO2 Methane, nitro- Cs C1
C2F2 difluoroacetylene D∞h C2h
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
C5H8 1,2-Pentadiene Cs C1
C5H8 1,3-Pentadiene, (E)- Cs C1
C5H10 Cyclopentane D5h C1
C5H10 1-Butene, 2-methyl- Cs C1
C4H9N Pyrrolidine Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH2CHCONH2 Acrylamide Cs C1
H2NCH2COOH Glycine Cs C1
CH2CHOCHCH2 Vinyl ether C2v C2
C4H6O Furan, 2,3-dihydro- Cs C1
C4H6O Furan, 2,5-dihydro- C2v Cs
C4H6O Cyclobutanone C2v Cs
HCOOC2H5 Ethyl formate Cs C1
CH3COOCH3 methyl acetate Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H8O Cyclobutanol Cs C1
C4H8O Furan, tetrahydro- C2 C1
C4H10O Propane, 2-methoxy- Cs C1
SF4 Sulfur tetrafluoride C2v C4v
C4H8S Thiophene, tetrahydro- C2 C1
ClFO3 Perchloryl fluoride C3v Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H10 2-Hexyne Cs C1
C6H10 3-Hexyne C2v C1
C6H12 2,3-dimethyl-but-2-ene D2h D2
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,2-dimethyl- C1 Cs
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C5H11N Cyclopentanamine Cs C1
C2H3NO3 Oxamic acid Cs C1
C3H6O3 1,3,5-Trioxane C3v C3
C2H6O3S Sulfurous acid, dimethyl ester C1 Cs
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
C2F6 hexafluoroethane D3d D3h
CH3COC6H5 acetophenone C1 Cs