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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
SiH2D2 silane-d2 C2v C1
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer Cs C1
H2OH2O water dimer Cs C1
MgOH magnesium hydroxide C∞v Cs
Si2H2 disilyne C2h Cs
HCS Thioformyl radical Cs C∞v
CH3CHCH3 Isopropyl radical Cs C1
C3H7 n-Propyl radical C1 Cs
BO2 Boron dioxide D∞h C∞v
CS2- Carbon disulfide anion C2v D∞h
CHCCH2CH3 1-Butyne Cs C1
C4H6 1-Methylcyclopropene C1 Cs
C4H8 cyclobutane D2d D4h
C2H2O2 Ethanedial C2h C2
CHOCH2OH hydroxy acetaldehyde Cs C1
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
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
C6H10 3-Hexyne C2v C2
C6H12 (E)-2-Hexene C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C5H10O Pentanal Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)- Cs C1