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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
HCN+ hydrogen cyanide cation C∞v Cs
BeOH beryllium hydroxide Cs C∞v
ClF Chlorine monofluoride C∞v D∞h
CH3CCH propyne C3v C1
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
Na2O disodium monoxide C2v D∞h
Li2S dilithium sulfide C2v D∞h
CaF2 Calcium difluoride C2v D∞h
Zn(CH3)2 dimethyl zinc C2v D3d
C4 Carbon tetramer D∞h C2h
C4 Carbon tetramer D∞h C2h
H2CCCCH2 Butatriene D2h C2
CH3COO- acetate anion Cs C1
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
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
C5H5- cylopentadienyl anion D5h C1
C5H6 1,3-Cyclopentadiene C2v Cs
C5H10 2-Butene, 2-methyl- Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H4O Furan C2v C2
C4H6O Cyclobutanone C2v Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H6 Fulvene C2v C2
C6H8 1,4-Cyclohexadiene D2h C2v
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C2h
C6H14 Butane, 2,2-dimethyl- C1 Cs
C4N2 2-Butynedinitrile D∞h C2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C6H5CH2 benzyl radical C2v Cs
C6H5CH2 benzyl radical C2v Cs
C6H5F Fluorobenzene C2v Cs
C6H5Cl chlorobenzene C2v Cs
C6H5Br bromobenzene C2v Cs
C6H5CCH phenylacetylene C2v Cs
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H5CN phenyl cyanide C2v Cs
C6H5CHO benzaldehyde Cs C1
C6H5OCH3 Anisole Cs C1
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
C8H7N Indole Cs C1
C6H5COOH benzoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs