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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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

Species with point groups that differ from experiment at G4

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3+ boron trihydride cation D3h Cs
CH4+ Methane cation Td Cs
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h C2v
AlH3+ aluminum trihydride cation C2v Cs
H2S- Hydrogen sulfide anion C2v Cs
C2H4+ Ethylene cation D2h D2
H2O2+ Hydrogen peroxide cation C2v C1
H2F2 Hydrogen fluoride dimer Cs C2h
MgOH magnesium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
SiH3Cl chlorosilane C3v C1
GeH3CH3 methyl germane C3v C3
CH3CN- acetonitrile anion C3v C1
CH3CN+ Acetonitrile cation C3v C1
Li2O dilithium oxide D∞h Cs
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid Cs C1
OClO- Chlorine dioxide anion C2v Cs
CaF2 Calcium difluoride C2v D∞h
C4H4 cyclobutadiene D4h D2h
NO3 Nitrogen trioxide D3h C2v
HCONHCH3 N-methylformamide Cs C1
CF3- Trifluoromethyl anion C3v C1
NF3- Nitrogen trifluoride anion Cs C1
SO3- Sulfur trioxide anion D3h C3v
SiCl3 trichlorosilyl radical C3v C1
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
CBrCl3 Methane, bromotrichloro- C3v C1
C6H12 Cyclohexane D3d S6
C6H12 (E)-2-Hexene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C3H3N3 1,3,5-Triazine D3h C2v
C2O4-- oxalate anion D2d D2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
PF5 Phosphorus pentafluoride D3h C2v
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H5CHCH2 Styrene Cs C1
(CH3)3CC(CH3)3 tetramethylbutane D3d D3
C4F4 tetrafluorcyclobutadiene C2h D4h
C2Cl6 hexachloroethane D3d Ci