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 B2PLYP=FULLultrafine/6-31G*

  Point group
Species Name Experimental Calculated
HDO Water-d1 Cs C2v
AlH3 aluminum trihydride D3h :
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
N2O- Nitrous oxide anion C∞v Cs
C4H6 1-Methylcyclopropene Cs C1
NO3 Nitrogen trioxide D3h C2v
C3H5Cl 1-Propene, 3-chloro- Cs C1
C5H8 1,2-Pentadiene Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
CH2CHCONH2 Acrylamide Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
C6H6 2,4-Hexadiyne D3h D3d
C6H10 Bicyclo[3.1.0]hexane Cs C1
C6H12 2,3-dimethyl-but-2-ene D2h D2
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C5H7N Cyclobutanecarbonitrile Cs C1
C2H4N2O2 Oxalamide C1 C2h
C4H7NO Ethoxyacetonitrile Cs C1
C3H7ONO Propyl nitrite Cs C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C5H5NO 2(3H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C5H5NO 4(3H)-Pryidinone Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs