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Species with point groups that differ from experiment at MP2/CEP-121G*

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
NaH sodium hydride C∞v D∞h
C2H4+ Ethylene cation D2h D2
ClF Chlorine monofluoride C∞v D∞h
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
CHONH2 formamide Cs C1
CH3COO- acetate anion Cs C1
HCONHCH3 N-methylformamide Cs C1
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
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
C5H6 1,3-Cyclopentadiene C2v Cs
C5H10 Cyclopropane, 1,1-dimethyl- C2v C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Furan, 2,5-dihydro- C2v Cs
C4H6O Cyclobutanone C2v Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H8 1,4-Cyclohexadiene D2h C2v
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C2v
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H3NO3 Oxamic acid Cs C1
C2H4N2O2 Oxalamide C2h C2
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C6H5CH2 benzyl radical C2v Cs
C6H5CH2 benzyl radical C2v Cs
C6H5F Fluorobenzene C2v Cs
C6H5Cl chlorobenzene C2v C1
C6H5CCH phenylacetylene C2v Cs
C6H5CHCH2 Styrene Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H5OCH3 Anisole Cs C1
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
C6H5COOH benzoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs