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Species with point groups that differ from experiment at G3B3

  Point group
Species Name Experimental Calculated
BH3- boron trihydride anion C3v D3h
AlH3+ aluminum trihydride cation D3h C2v
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer Cs C2h
CH3CN- acetonitrile anion C3v C1
HCCO ketenyl radical Cs C∞v
OClO- Chlorine dioxide anion C2v Cs
CaF2 Calcium difluoride C2v D∞h
NH2CONH2+ Urea cation C2 C1
H2OHCOOH Water formic acid dimer 1 Cs C1
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde C1 Cs
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
SeO3 selenium trioxide C3v D3h
C5H5 cyclopentadienyl radical D5h C2v
C5H10 Cyclopentane D5h C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C5H6O 2-methylfuran Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
N2O5 Dinitrogen pentoxide C2 Cs
C5H5NO 4(1H)-Pryidinone C2v Cs
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs
Fe(CO)5 Iron pentacarbonyl D3h C3h
Fe(C5H5)2 ferrocene D5h C2v
Fe(C5H5)2 ferrocene D5d C2h