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

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
HCS Thioformyl radical Cs C∞v
CS2- Carbon disulfide anion C2v D∞h
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
HOCH2COOH Hydroxyacetic acid Cs C1
CBr2F2 Methane, dibromodifluoro- C2v Cs
C6H12 2-Hexene, (E)- C1 Cs
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