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 B1B95/CEP-31G

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
NH3NH3 Ammonia Dimer Cs C2h
NH3NH3 Ammonia Dimer Cs C2h
BeOH beryllium hydroxide Cs C∞v
CH3O Methoxy radical C3v C1
H2OH2O water dimer Cs Ci
CH3SiH3 methyl silane C3v C3
CaF2 Calcium difluoride C2v D∞h
C4H6 1-Methylcyclopropene Cs C1
ONNO NO dimer C2h C2v
CH3OCHO methyl formate Cs C1
HCOOHH2O Formic acid water dimer C1 Cs
H2OHCOOH Water formic acid dimer 1 Cs C1
AlF3 Aluminum trifluoride D3h C2v
C3H5Cl 1-Propene, 3-chloro- Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
C5H10 Cyclopentane D5h C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH2CHCONH2 Acrylamide Cs C1
C4H6O Furan, 2,3-dihydro- Cs C1
C4H6O Cyclobutanone C2v Cs
C2H6N2O Urea, methyl- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
C6H6 2,4-Hexadiyne D3h D3d
C6H10 2-Hexyne Cs C1
C6H12 Cyclohexane D3d S6
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C2H4N2O2 Oxalamide C1 C2h
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
C5H12S Propane, 2-methyl-2-(methylthio)- Cs C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C6H5CH3 toluene Cs C1
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 2(3H)-Pyridinone Cs C1
C6H5Br bromobenzene C2v Cs