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Species with point groups that differ from experiment at G3B3

  Point group
Species Name Experimental Calculated
AlH3+ aluminum trihydride cation D3h C2v
AlH3+ aluminum trihydride cation C2v Cs
H2S- Hydrogen sulfide anion Cs C2v
C2H4+ Ethylene cation D2h D2
H5O2+ Dihydroxonium ion C2 C1
HNNNH+ 1,2-Triazadienium C2 C1
CH3CN- acetonitrile anion C3v C1
Li2O dilithium oxide D∞h C2v
HCCO ketenyl radical C∞v Cs
HCCO ketenyl radical Cs C∞v
OClO- Chlorine dioxide anion C2v Cs
CaF2 Calcium difluoride C2v D∞h
C4H4 cyclobutadiene D4h D2h
C4H6 1-Methylcyclopropene C1 Cs
NH2CONH2+ Urea cation C2v C1
HCONHCH3 N-methylformamide Cs C1
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H5 cyclopentadienyl radical D5h C2v
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H10 3-Hexyne C2v C2
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
CH3COC6H5 acetophenone C1 Cs