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 MP3=FULL/6-31+G**

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3+ boron trihydride cation D3h C2v
BH3- boron trihydride anion C3v D3h
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h C2v
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
CH3S thiomethoxy C3v C1
C3H3- Propargyl anion Cs C1
CH3CN+ Acetonitrile cation C3v C1
BO2 Boron dioxide D∞h C∞v
N2O- Nitrous oxide anion C∞v Cs
CH3CO+ acetyl cation C3v Cs
H2OH2CO water formaldehyde dimer Cs C1
CaF2 Calcium difluoride C2v D∞h
CH2ClBr Methane, bromochloro- Cs C1
H2CCCCH2 Butatriene D2h C2v
C4H6 1-Methylcyclopropene Cs C1
CH3CCCH3 2-Butyne D3h C1
NO3 Nitrogen trioxide D3h C2v
C3H4O Methylketene Cs C1
NH2CONH2+ Urea cation C2 C2v
H2OHCOOH Water formic acid dimer 1 Cs C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
SeO3 selenium trioxide C3v D3h
SeOCl2 selenium oxychloride Cs C1
C5H5 cyclopentadienyl radical D5h C2v
C5H8 1,3-Pentadiene, (Z)- Cs C1
C5H8 2,3-Pentadiene C2 C1
C5H10 Cyclopentane D5h C1
C5H10 1-Butene, 2-methyl- Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
CH2CHCONH2 Acrylamide Cs C1
C4H6O Cyclobutanone C2v Cs
C4H6O Furan, 2,3-dihydro- Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C(CH3)3SH 2-Propanethiol, 2-methyl- C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
CBrCl3 Methane, bromotrichloro- C3v Cs
C6H4 (E)-Hexa-1,5-diyne-3-ene C2h C1
C6H4 (Z)-Hexa-1,5-diyne-3-ene C2v Cs
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 2,3-dimethyl-but-2-ene D2h D2
C6H12 Cyclopentane, methyl- C1 Cs
C6H12 (E)-2-Hexene C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,2-dimethyl- C1 Cs
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C2O4-- oxalate anion D2d D2h
C2H4N2O2 Oxalamide C1 C2h
C5H6O 2-methylfuran Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H10O Pentanal Cs C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
N2O5 Dinitrogen pentoxide C2 Cs
C5H5NO 4(1H)-Pryidinone C2v Cs
C5H5NO 2(3H)-Pyridinone Cs C1
C8H6 Pentalene C2h Cs
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
C8H14 Bicyclo[2.2.2]octane D3 D3h
C6H5NO2 Nitrobenzene C2v Cs
C10H8 Azulene C2v Cs
C10H8 naphthalene D2h 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