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IV.D.3.a. (XVIII.A.3.)

Species with point groups that differ from experiment at G4

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
BH3+ boron trihydride cation D3h Cs
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h C2v
H2S- Hydrogen sulfide anion C2v Cs
C2H4+ Ethylene cation D2h D2
CH3O Methoxy radical C3v C1
H2F2 Hydrogen fluoride dimer Cs C2h
MgOH magnesium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
SiH3Cl chlorosilane C3v C1
GeH3CH3 methyl germane C3v C3
CH3CN+ Acetonitrile cation C3v C1
CH3CN- acetonitrile anion C3v C1
BO2 Boron dioxide D∞h C∞v
N2O- Nitrous oxide anion C∞v Cs
H2OH2CO water formaldehyde dimer Cs C1
OClO- Chlorine dioxide anion C2v Cs
CaF2 Calcium difluoride C2v D∞h
C4H6 1-Methylcyclopropene Cs C1
NO3 Nitrogen trioxide D3h C2v
NH2CONH2+ Urea cation C2 C2v
NH2CONH2 Urea Cs C2
H2OHCOOH Water formic acid dimer 1 Cs C1
CF3- Trifluoromethyl anion C3v C1
SO3- Sulfur trioxide anion D3h C3v
SiCl3 trichlorosilyl radical C3v C1
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C5H8 1,2-Pentadiene 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
C2H6N2O Urea, methyl- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
CHCl2CHO dichloroacetaldehyde C1 Cs
CBrCl3 Methane, bromotrichloro- C3v C1
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H12 1-Hexene C1 Cs
C6H12 Cyclohexane D3d S6
C6H12 2-Hexene, (E)- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C3H3N3 1,3,5-Triazine D3h C2v
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C2O4-2 oxalate anion D2d D2h
C2H4N2O2 Oxalamide C1 C2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H8O Methyl cyclopropyl ketone Cs C1
PF5 Phosphorus pentafluoride D3h C2v
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
N2O5 Dinitrogen pentoxide C2 Cs
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 2(3H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H6O 2,5-Cyclohexadienone C2v Cs
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
C8H14 Bicyclo[2.2.2]octane D3 D3h
(CH3)3CC(CH3)3 tetramethylbutane D3d D3
C4F4 tetrafluorcyclobutadiene C2h D4h
C2Cl6 hexachloroethane D3d Ci
Fe(CO)5 Iron pentacarbonyl D3h C3h