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

Species with point groups that differ from experiment at B3LYPultrafine/aug-cc-pVTZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3+ boron trihydride cation D3h Cs
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h C2v
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer C2h Cs
CH3O Methoxy radical C3v C1
MgOH magnesium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
ZnF+ Zinc monofluoride cation C∞v C2v
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
C4H6 1-Methylcyclopropene Cs C1
NO3 Nitrogen trioxide D3h C2v
NH2CONH2 Urea Cs C2
H2OHCOOH Water formic acid dimer 1 Cs C1
SO3- Sulfur trioxide anion D3h C3v
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
C6H6 2,4-Hexadiyne D3h Cs
C6H6 Benzene D6h C2h
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H12 Cyclohexane D3d S6
C6H12 1-Hexene C1 Cs
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,2-dimethyl- C1 Cs
C3H3N3 1,3,5-Triazine D3h C2v
B3N3H6 borazine D3h Cs
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C2H4N2O2 Oxalamide C1 C2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C5H8O Methyl cyclopropyl ketone Cs C1
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
C6H12N2 Triethylenediamine D3h C1
C4F4 tetrafluorcyclobutadiene C2h D4h
C6F6 hexafluorobenzene D6h C2h