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Species with point groups that differ from experiment at AM1

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer Cs C2h
H2OH2O water dimer Cs C1
MgOH magnesium hydroxide C∞v Cs
HCS Thioformyl radical Cs C∞v
C3H7 Isopropyl radical Cs C1
BO2 Boron dioxide D∞h C∞v
CS2- Carbon disulfide anion C2v D∞h
CHCCH2CH3 1-Butyne Cs C1
C4H8 cyclobutane D2d D4h
ONNO NO dimer C2h C2
CHOCH2OH hydroxy acetaldehyde Cs C1
CH3OOCH3 dimethylperoxide C2h C2
CF3+ Trifluoromethyl cation D3h C3v
Al(CH3)3 trimethyl aluminum C3h C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
C6H12 (E)-2-Hexene C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C5H10O Pentanal Cs C1
C8H14 Bicyclo[2.2.2]octane D3 D3h
C6H12O2 Hexanoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- Cs C1
C14H14 Bibenzyl C2 C1