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Species with point groups that differ from experiment at MP2/aug-cc-pVDZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
C2H4+ Ethylene cation D2h D2
HCN- Hydrogen cyanide anion Cs C∞v
CH3S thiomethoxy C3v C1
C3 carbon trimer D∞h C2v
CH2NN diazomethane C2v Cs
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
HCNO fulminic acid C∞v Cs
C4 Carbon tetramer D∞h C2h
C4 Carbon tetramer D∞h C2h
C4H2 Diacetylene D∞h C2h
C4H2 Diacetylene C∞v C2h
H2CCCCH2 Butatriene D2h C2h
ONNO NO dimer C2h C2v
HCONHCH3 N-methylformamide Cs C1
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C2v
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C6H5CHCH2 Styrene Cs C1
C8H16 cyclooctane D2 C2
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h