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 DREIDING

  Point group
Species Name Experimental Calculated
CH2 Methylene C2v D∞h
HCO Formyl radical Cs C∞v
CH3O Methoxy radical C3v C1
HCF Fluoromethylene Cs C∞v
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
C3H7 Isopropyl radical Cs C1
C3H7 n-Propyl radical C1 Cs
C2H5N Aziridine Cs C1
CF2 Difluoromethylene C2v D∞h
OClO Chlorine dioxide C2v D∞h
CCl2 dichloromethylene C2v D∞h
C4H6 1-Methylcyclopropene Cs C1
CH2CHCHCH2 1,3-Butadiene C2h C2
CH2CH(CH3)2 Isobutyl radical Cs C1
CH3NO2 Methane, nitro- Cs C1
CH3CHNOH Acetaldoxime Cs C1
C5H6 Cyclopropylacetylene Cs C1
C5H6 3-Penten-1-yne, (E)- Cs C1
C5H8 1,3-Pentadiene, (E)- Cs C1
C5H8 1,4-Pentadiene C2 C1
C5H10 1-Butene, 2-methyl- Cs C1
C3H2N2 Malononitrile C2v Cs
C4H5N (Z)-2-Butenenitrile Cs C1
CH2CHCONH2 Acrylamide Cs C1
C4H6O Furan, 2,3-dihydro- Cs C1
C4H8O Cyclobutanol Cs C1
C4H10O Propane, 2-methoxy- Cs C1
H2SO4 Sulfuric acid C2 C1
CH2CHSCHCH2 Divinyl sulfide C2 C1
C2H6O2S Dimethyl sulfone C2v Cs
C4H8S Thiophene, tetrahydro- C2 C1
SO2Cl2 Sulfuryl chloride C2v Cs
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- C3v C1
C6H4 (E)-Hexa-1,5-diyne-3-ene C2h Cs
C6H4 (Z)-Hexa-1,5-diyne-3-ene C2v Cs
C6H6 2,4-Hexadiyne D3h C3v
C6H8 1,4-Cyclohexadiene D2h C2v
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C1
C6H8 (Z)-hexa-2,3,4-triene C2v Cs
C6H8 (E)-hexa-1,3,5-triene C2h Cs
C6H10 2-Hexyne Cs C1
C6H10 2,4-Hexadiene, (E,E)- C2h Cs
C6H10 3-Hexyne C2v Cs
C6H12 hex-1-ene C1 Cs
C6H12 2,3-dimethyl-but-2-ene D2h C2
C6H14 Butane, 2,3-dimethyl- C2 C1
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Pentane, 3-methyl- Cs C1
C4H4N2 Succinonitrile C2h Cs
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C5H9N Propanenitrile, 2,2-dimethyl- C3v Cs
C4H12N2 2-Methyl-1,2-propanediamine Cs C1
C2H4N2O2 Oxalamide C1 C2h
C3H6O3 1,3,5-Trioxane C3v C1
C5H10O 2H-Pyran, tetrahydro- Cs C1
C4H10O2 1,1-Dimethoxyethane Cs C1
C4H11NO Diethylhydroxylamine Cs C1
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
PF5 Phosphorus pentafluoride D3h C4v
C3H4O2S 2H-Thiete-1,1-dioxide Cs C1
C5H10S 2H-Thiopyran, tetrahydro- Cs C1
C5H12S Propane, 2-(ethylthio)- Cs C1
C5H12S Propane, 2-methyl-2-(methylthio)- Cs C1
PCl5 Phosphorus pentachloride D3h C4v
C3H5Cl3 Propane, 1,2,3-trichloro- Cs C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C6H5NH2 aniline Cs C1
C6H5CHCH2 Styrene Cs C1
C6H5NO2 Nitrobenzene C2v Cs