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

Species with point groups that differ from experiment at B3LYP/aug-cc-pVTZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
HDO Water-d1 Cs C2v
C2H Ethynyl radical C∞v Cs
C2H4+ Ethylene cation D2h D2
HCN- Hydrogen cyanide anion Cs C∞v
NH3NH3 Ammonia Dimer C2h Cs
NH3NH3 Ammonia Dimer C2h Cs
CH3O Methoxy radical C3v C1
MgOH magnesium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
H2OH2CO water formaldehyde dimer Cs C1
C4H6 1-Methylcyclopropene Cs C1
ONNO NO dimer C2h C2v
CH3NO2 Methane, nitro- Cs C1
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
H2OHCOOH Water formic acid dimer 1 Cs C1
CH3OOCH3 dimethylperoxide C2h C2
AlF3 Aluminum trifluoride D3h C2v
SO3- Sulfur trioxide anion D3h C3v
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CBr2F2 Methane, dibromodifluoro- C2v Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h