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

Species with point groups that differ from experiment at HF/SDD

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
BeOH beryllium hydroxide Cs C∞v
CH3O Methoxy radical C3v C1
CH3S thiomethoxy C3v C1
NHCHNH2 aminomethanimine C1 Cs
BO2 Boron dioxide D∞h C∞v
HNCO Isocyanic acid Cs C∞v
CaF2 Calcium difluoride C2v D∞h
Zn(CH3)2 dimethyl zinc D3h D3d
C4H6 1-Methylcyclopropene Cs C1
CH3COO- acetate anion Cs C1
NH2CONH2 Urea Cs C2
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
NH2CSNH2 Thiourea C2 C2v
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C5H6 1,3-Cyclopentadiene C2v Cs
C5H8 1,2-Pentadiene Cs C1
C5H10 Cyclopropane, 1,1-dimethyl- C2v C1
C5H10 Cyclopentane D5h C1
C5H10 1-Butene, 2-methyl- Cs C1
C4H9N Pyrrolidine Cs 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
CBr2F2 Methane, dibromodifluoro- C2v Cs
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H12 1-Hexene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
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
C6H5NH2 aniline Cs C2v
N2O5 Dinitrogen pentoxide C2 Cs
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs
Fe(CO)5 Iron pentacarbonyl C4v C1