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

Species with point groups that differ from experiment at G2

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
C2H6+ ethane cation C2h C1
C2H6+ ethane cation Ci C1
NH3NH3 Ammonia Dimer C2h Cs
BO2 Boron dioxide D∞h C∞v
H2OH2CO water formaldehyde dimer Cs C1
CaF2 Calcium difluoride C2v D∞h
CH3NNCH3 DimethylDiazineZ C2v C2
NH2CONH2 Urea Cs C2
H2OHCOOH Water formic acid dimer 1 Cs C1
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C4H4N pyrrolide radical C2v Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
CBr2F2 Methane, dibromodifluoro- C2v Cs
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C2H4CO3 Ethylene carbonate C2v C2
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h C1
CH3COC6H5 acetophenone C1 Cs
C4F6 perfluorobutadiene C2h C2