National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.3.a. (XVIII.A.3.)

Species with point groups that differ from experiment at PBEPBE/6-31G

  Point group
Species Name Experimental Calculated
SiH2D2 silane-d2 C2v C1
C2H4+ Ethylene cation D2h D2
HCN+ hydrogen cyanide cation C∞v Cs
BeOH beryllium monohydroxide Cs C∞v
H2OH2O water dimer Cs C1
NaOH sodium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
NH2CN cyanamide Cs C2v
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
HCNO fulminic acid Cs C∞v
CaF2 Calcium difluoride C2v D∞h
C4 Carbon tetramer D∞h C2h
C4 Carbon tetramer D∞h C2h
C4H6 1-Methylcyclopropene C1 Cs
C(CH3)3 Tert-butyl radical C3v Cs
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
CH3COCH3 Acetone C2v C2
C2F2 difluoroacetylene D∞h C2h
SO3- Sulfur trioxide anion D3h C3v
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Cyclobutanone C2v Cs
C2H6N2O Urea, methyl- Cs C1
CH3COOCH3 methyl acetate Cs C1
C(CH3)3SH 2-Propanethiol, 2-methyl- Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- C3v Cs
C6H8 (E)-hexa-2,3,4-triene C2h Cs
C6H10 3-Hexyne C2v C1
C6H10 3-Hexyne C2v C2
C6H12 hex-1-ene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C5H9N Propanenitrile, 2,2-dimethyl- C3v Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C4H10O2 1,1-Dimethoxyethane Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs