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Species with point groups that differ from experiment at B2PLYP/cc-pVTZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
CH4+ Methane cation Td Cs
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h C2v
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
C3H3- Propargyl anion Cs C1
CH3CN- acetonitrile anion C3v C1
BO2 Boron dioxide D∞h C∞v
CH3CO+ acetyl cation C3v Cs
CaF2 Calcium difluoride C2v D∞h
NO3 Nitrogen trioxide D3h C2v
C3H4O Methylketene Cs C1
HCONHCH3 N-methylformamide Cs C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H8 1,2-Pentadiene C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
C4H6O Cyclobutanone C2v Cs
C4H8S Thiophene, tetrahydro- C1 C2
C6H12 3-methylenepentane C1 C2
C6H12 (E)-2-Hexene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2O4-- oxalate anion D2d D2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
C5H5NO 3(2H)-Pyridinone Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1