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

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
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
HCN- Hydrogen cyanide anion Cs C∞v
CH3O Methoxy radical C3v C1
CH3S thiomethoxy C3v C1
C3 carbon trimer D∞h C2v
CH2NN diazomethane C2v Cs
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid C∞v Cs
C4 Carbon tetramer D∞h C2h
C4H2 Diacetylene D∞h C2h
H2CCCCH2 Butatriene D2h C2h
C4H6 1-Methylcyclopropene Cs C1
ONNO NO dimer C2h C2v
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
CF3+ Trifluoromethyl cation D3h C3v
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
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C2v
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h