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
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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 MP3=FULL/6-31+G**

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3+ boron trihydride cation D3h C2v
CH4+ Methane cation Td C1
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h C2v
H2O2+ Hydrogen peroxide cation C2v C1
CH3S thiomethoxy C3v C1
C3H3- Propargyl anion Cs C1
CH3CN+ Acetonitrile cation C3v C1
BO2 Boron dioxide D∞h C∞v
CH3CO+ acetyl cation C3v Cs
Na2O disodium monoxide C2v D∞h
CaF2 Calcium difluoride C2v D∞h
H2CCCCH2 Butatriene D2h C2v
C4H4 cyclobutadiene D4h D2h
CH3CCCH3 2-Butyne D3h C1
NO3 Nitrogen trioxide D3h C2v
C3H4O Methylketene Cs C1
HCONHCH3 N-methylformamide Cs C1
NF3- Nitrogen trifluoride anion Cs C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
SeOCl2 selenium oxychloride Cs C1
C5H5 cyclopentadienyl radical D5h C2v
C5H8 1,3-Pentadiene, (Z)- Cs C1
C5H8 1,2-Pentadiene C1 Cs
C5H8 2,3-Pentadiene C2 C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
C4H6O Cyclobutanone C2v Cs
C4H8S Thiophene, tetrahydro- C1 C2
CHCl2CHO dichloroacetaldehyde C1 Cs
CBrCl3 Methane, bromotrichloro- C3v Cs
C6H4 (Z)-Hexa-1,5-diyne-3-ene C2v Cs
C6H4 (E)-Hexa-1,5-diyne-3-ene C2h C1
C6H6 2,4-Hexadiyne D3h C1
C6H8 (Z)-hexa-2,3,4-triene C2v C1
C6H8 (E)-hexa-2,3,4-triene C2h C1
C6H10 Cyclopentene, 4-methyl- C1 Cs
C6H10 1-Butyne, 3,3-dimethyl- C3v C1
C6H12 3-methylenepentane C1 C2
C6H12 Cyclopentane, methyl- C1 Cs
C6H12 (E)-2-Hexene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2O4-- oxalate anion D2d D2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H10O Pentanal Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C8H6 Pentalene C2h Cs
C6H5CHCH2 Styrene Cs C1
C6H5NO2 Nitrobenzene C2v Cs
C10H8 naphthalene D2h Cs
C10H8 Azulene C2v Cs
C6N4- tetracyanoethylene anion D2h C1
C6N4 Tetracyanoethylene D2h Cs
Fe(C5H5)2 ferrocene D5h C1
Fe(C5H5)2 ferrocene D5d Ci
C12H8 Acenaphthylene C2v Cs
C12H10 biphenyl D2 C1
C6F6 hexafluorobenzene D6h Cs
C14H10 Phenanthrene C2v Cs
C12H10N2 azobenzene C2h Cs