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Species with point groups that differ from experiment at B3LYP/aug-cc-pVDZ

  Point group
Species Name Experimental Calculated
C2H Ethynyl radical C∞v Cs
C2H Ethynyl radical C∞v Cs
C2H4+ Ethylene cation D2h D2
HCN- Hydrogen cyanide anion Cs C∞v
CH3S thiomethoxy C3v C1
C3 carbon trimer D∞h C2v
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
C4H2 Diacetylene D∞h C2h
C4H2 Diacetylene C∞v C2h
CH2CCHCH3 1,2-Butadiene Cs C1
CH3CHCHCH3 2-Butene, (E)- C2h C1
CH3CHCHCH3 2-Butene, (Z)- C2v C1
NO3 Nitrogen trioxide D3h C2v
HCONHCH3 N-methylformamide Cs C1
CH3CHNOH Acetaldoxime Cs C1
CH3COCH3 Acetone C2v C2
Al(CH3)3 trimethyl aluminum C3h C3
SO3- Sulfur trioxide anion D3h C3v
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Cyclobutanone C2v Cs
C(CH3)3SH 2-Propanethiol, 2-methyl- Cs C1
C6H8 (E)-hexa-2,3,4-triene C2h Cs
C6H12 hex-1-ene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C3H6O3 1,3,5-Trioxane C3v C3
C3H6S3 Carbonotrithioic acid, dimethyl ester C1 C2v
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h