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Species with point groups that differ from experiment at mPW1PW91/3-21G*

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
C2H4+ Ethylene cation D2h D2
HCN+ hydrogen cyanide cation C∞v Cs
BeOH beryllium hydroxide Cs C∞v
H2O2 Hydrogen peroxide C2 C2h
H5O2+ Dihydroxonium ion C2 C1
CH3S thiomethoxy C3v C1
NHCHNH2 aminomethanimine C1 Cs
Na2O disodium monoxide C2v D∞h
Li2S dilithium sulfide C2v D∞h
CH3CCCH3 2-Butyne D3h D3
HCONHCH3 N-methylformamide Cs C1
SO3- Sulfur trioxide anion D3h C3v
NH2CSNH2 Thiourea C2 C2v
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, (E)- Cs C1
C5H8 1,3-Butadiene, 2-methyl- Cs C1
C4H9N Pyrrolidine Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Cyclobutanone C2v Cs
CH3COOCH3 methyl acetate Cs C1
C(CH3)3SH 2-Propanethiol, 2-methyl- Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H8 (E)-hexa-2,3,4-triene C2h Cs
C6H10 3-Hexyne C2v C2
C6H12 hex-1-ene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2O4-- oxalate anion D2d D2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C5H10S 3-Ethylthio-1-propene Cs C1
C6H5NH2 aniline Cs C2v
C6H5CHCH2 Styrene Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs