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Species with point groups that differ from experiment at mPW1PW91/STO-3G

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
CH3 Methyl radical D3h C3v
CH3 Methyl radical D3h C3v
HDO Water-d1 Cs C2v
SiH3 Silyl radical C3v Cs
C2H4+ Ethylene cation D2h D2
BeOH beryllium hydroxide Cs C∞v
H5O2+ Dihydroxonium ion C2 C1
H2F2 Hydrogen fluoride dimer Cs C1
NaOH sodium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid C∞v Cs
PO2 Phosphorus dioxide C2v Cs
Li2S dilithium sulfide C2v D∞h
CaF2 Calcium difluoride C2v D∞h
CH3NO2 Methane, nitro- Cs C1
HCONHCH3 N-methylformamide Cs C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H8 1,3-Pentadiene, (Z)- Cs C1
C5H8 1,3-Pentadiene, (E)- Cs C1
C5H8 1,3-Butadiene, 2-methyl- Cs C1
C4H9N Pyrrolidine Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
H2NCH2COOH Glycine Cs C1
CH2CHOCHCH2 Vinyl ether C2v C2
C4H6O Cyclobutanone C2v Cs
C4H8O Cyclobutanol Cs C1
SF4 Sulfur tetrafluoride C2v C4v
C(CH3)3SH 2-Propanethiol, 2-methyl- Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H8 (E)-hexa-2,3,4-triene C2h Cs
C6H10 2-Hexyne Cs C1
C6H10 3-Hexyne C2v C1
C6H12 hex-1-ene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C5H11N Cyclopentanamine Cs C1
C2H3NO3 Oxamic acid Cs C1
C2H4N2O2 Oxalamide C2h Ci
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C3H6O3 1,3,5-Trioxane C3v C3
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C2H6O3S Sulfurous acid, dimethyl ester C1 Cs
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
C2F6 hexafluoroethane D3d D3h
CH3COC6H5 acetophenone C1 Cs