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Species with point groups that differ from experiment at B97D3/aug-cc-pVTZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3+ boron trihydride cation D3h Cs
CH4+ Methane cation Td Cs
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h C2v
SiH4+ Silane cation C2v C1
C2H+ Ethynyl cation C∞v Cs
C2H+ Ethynyl cation Cs C∞v
HCN- Hydrogen cyanide anion Cs C∞v
CH3O- methoxy anion C3v C1
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
ZnCH2 Zinc methylene C2v C1
CH3CN- acetonitrile anion C3v C1
CH3CN+ Acetonitrile cation C3v C1
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
CH3OO- methylperoxy anion Cs C1
NaOCH3 Sodium methoxide C3v C1
CaF2 Calcium difluoride C2v D∞h
ZnF2 Zinc difluoride C2v D∞h
ZnCl2 Zinc dichloride C2v D∞h
Zn(CH3)2 dimethyl zinc D3d D3
Zn(CH3)2 dimethyl zinc C2v D3d
C4+ Carbon tetramer cation D∞h Cs
CHCCH2CH3 1-Butyne Cs C1
CO3-- carbonate D3h C2v
NO3 Nitrogen trioxide D3h C2v
C3H4O Methylketene Cs C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2BrCH2Br Ethane, 1,2-dibromo- C2 C1
C5H5 cyclopentadienyl radical D5h C2v
C5H5- cylopentadienyl anion D5h C2v
C5H6 Cyclopropylacetylene Cs C1
C5H8 1,2-Pentadiene C1 Cs
C5H8 2,3-Pentadiene C2 C1
C5H8 1,3-Pentadiene, (Z)- Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
C3O2 Carbon suboxide C2v Cs
HOCH2COOH Hydroxyacetic acid Cs C1
CH3OCH2CN Methoxyacetonitrile Cs C1
C4H6O Cyclobutanone C2v Cs
C3H6O2 1,3-Dioxolane Cs C1
C4H8S Thiophene, tetrahydro- C1 C2
CHCl2CHO dichloroacetaldehyde C1 Cs
CBrCl3 Methane, bromotrichloro- C3v Cs
C6H6 Benzene D6h D2h
C6H6 2,4-Hexadiyne D3h Cs
C6H6 2,4-Hexadiyne D3d C2
C6H10 3-Hexyne C2v C2
C6H12 3-methylenepentane C1 C2
C6H12 (E)-2-Hexene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2O4-- oxalate anion D2d D2h
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H10O 2-Pentanone C1 Cs
B2F4 Diboron tetrafluoride D2h D2d
C5H10S 3-Ethylthio-1-propene Cs C1
B2Cl4 Diboron tetrachloride C1 D2h
C7H7+ cycloheptatrienyl cation D7h C2v
C5H5NO 3(2H)-Pyridinone Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
(CH3)3CC(CH3)3 tetramethylbutane D3d Ci
C6H12N2 Triethylenediamine D3h C2v
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
Fe(C5H5)2 ferrocene D5h C2v
Fe(C5H5)2 ferrocene D5d C2h
C6F6 hexafluorobenzene D6h D2h