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Species with point groups that differ from experiment at MP2=FULL/6-31+G**

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
C2H4+ Ethylene cation D2h D2
BeOH beryllium hydroxide Cs C∞v
CH3S thiomethoxy C3v C1
C3 carbon trimer C2v D∞h
CH2NN diazomethane C2v Cs
Li2O dilithium oxide D∞h C2v
Li2O dilithium oxide D∞h C2v
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
CaF2 Calcium difluoride C2v D∞h
CH3COO- acetate anion Cs C1
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2SHCH2SH 1,2-Ethanedithiol C2h C1
C2Cl2 dichloroacetylene D∞h C2h
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH2CHOCHCH2 Vinyl ether C2v C1
C4H6O Cyclobutanone C2v Cs
C4H6O Furan, 2,5-dihydro- C2v Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C2v
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C2H3NO3 Oxamic acid Cs C1
C2H4N2O2 Oxalamide C2h C2
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C6H5CHCH2 Styrene Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
C8H7N Indole Cs C1
C6H5COOH benzoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs