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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
CH2CHCHCH2 1,3-Butadiene C2h C2
C4H6 1-Methylcyclopropene Cs C1
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 1,4-Pentadiene C2 C1
C5H8 1,3-Pentadiene, (E)- Cs 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 Bicyclo[2.2.0]hex-1(4)-ene D2h C1
C6H8 (E)-hexa-1,3,5-triene C2h Cs
C6H8 (Z)-hexa-2,3,4-triene C2v Cs
C6H8 1,4-Cyclohexadiene D2h C2v
C6H10 3-Hexyne C2v Cs
C6H10 2,4-Hexadiene, (E,E)- C2h Cs
C6H10 2-Hexyne Cs C1
C6H12 hex-1-ene C1 Cs
C6H12 2,3-dimethyl-but-2-ene D2h C2
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C1
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-methyl-2-(methylthio)- Cs C1
C5H12S Propane, 2-(ethylthio)- 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