National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
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 CBS-Q

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BeH2+ Beryllium dihydride cation D∞h C∞v
CH4- Methane anion Td C1
HCCH- acetylene anion D∞h C1
C2H4+ Ethylene cation D2h D2
C2H6 Ethane D3h D3
C2H6+ ethane cation C2h Ci
C2H6+ ethane cation Ci C1
N2H2+ trans-diazine cation C2h Cs
CH3NH3 methyl ammonium radical C3v C1
H2NO nitroxide C2v C1
H2O2 Hydrogen peroxide C2h C2
CH3OH- Methyl alcohol anion Cs C1
H5O2+ Dihydroxonium ion C2 C1
MgOH magnesium hydroxide C∞v Cs
H2CS- thioformaldehyde anion C2v C1
NH2CN cyanamide C2v C1
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
CH3CO Acetyl radical Cs C1
CF2 Difluoromethylene C2v Cs
SF2- sulfur difluoride anion D∞h C2v
CHCl2 dichloromethyl radical C2v C1
NH2CCNH2 Diaminoacetylene D2d C1
CH3NNCH3 (Z)-1,2-Dimethyldiazene C2v C2
NH2COOH Carbamic acid Cs C1
NH2CONH2 Urea Cs C1
NH2CONH2 Urea C2v C1
HCONHCH3 N-methylformamide Cs C1
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
ClF3 Chlorine trifluoride D3h Cs
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H6 1,3-Cyclopentadiene C2v Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C2H4CO3 Ethylene carbonate C2v C2
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
(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 Ci