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Species with point groups that differ from experiment at M06-2X/3-21G*

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3+ boron trihydride cation D3h C2v
CH4+ Methane cation Td C1
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h C2v
CaH2 Calcium Hydride C2v D∞h
C2H+ Ethynyl cation Cs C∞v
HO2 Hydroperoxy radical Cs C∞v
H2OH2O water dimer Cs C1
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
CuCH3 monomethyl copper C3v C1
ZnF+ Zinc monofluoride cation C∞v C2v
C3 carbon trimer C2v D∞h
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
Mg(OH)2 Magnesium dihydroxide C2h C∞v
Mg(OH)2 Magnesium dihydroxide C2 C∞v
CaF2 Calcium difluoride C2v D∞h
Zn(CH3)2 dimethyl zinc D3d D3
Zn(CH3)2 dimethyl zinc C2v D3d
C4H4 cyclobutadiene D4h D2h
CHCCH2CH3 1-Butyne Cs C1
NO3 Nitrogen trioxide D3h C2v
C3H4O Methylketene Cs C1
HCONHCH3 N-methylformamide Cs C1
PF3 Phosphorus trifluoride C3v Cs
SO3- Sulfur trioxide anion D3h C3v
ClF3 Chlorine trifluoride D3h C2v
ClF3 Chlorine trifluoride C2v D3h
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
CH2BrCH2Br Ethane, 1,2-dibromo- C2 C1
C5H5 cyclopentadienyl radical D5h C2v
C5H6 Cyclopropylacetylene Cs C1
C5H8 1,3-Pentadiene, (Z)- Cs C1
C5H8 1,2-Pentadiene C1 Cs
C5H8 2,3-Pentadiene C2 C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
CH3OCH2CN Methoxyacetonitrile Cs C1
C4H6O Cyclobutanone C2v Cs
C3H6O2 1,3-Dioxolane Cs C1
C3H6O2 1,3-Dioxolane C1 C2
C4H10O Methyl propyl ether Cs C1
H3PO4 Phosphoric Acid C3 C1
C4H8S Thiophene, tetrahydro- C1 C2
CHCl2CHO dichloroacetaldehyde C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
CBrCl3 Methane, bromotrichloro- C3v Cs
C6H6 2,4-Hexadiyne D3d C2
C6H10 3-Hexyne C2v C2
C6H12 (E)-2-Hexene C1 Cs
C6H12 3-methylenepentane C1 C2
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
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C5H5NO 3(2H)-Pyridinone Cs C1
C6H5CHCH2 Styrene Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
C4F4 tetrafluorcyclobutadiene C2h D2h
CH3COC6H5 acetophenone C1 Cs
Fe(C5H5)2 ferrocene D5d C1