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Species with point groups that differ from experiment at MP2/6-31G*

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HD Deuterium hydride C∞v D∞h
BH3+ boron trihydride cation D3h C2v
CH4+ Methane cation Td Cs
HDO Water-d1 Cs C2v
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h C2v
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer C2h Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
CH3S thiomethoxy C3v C1
CH3CN- acetonitrile anion C3v C1
CH3CN+ Acetonitrile cation C3v C1
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
CO2+ Carbon dioxide cation C∞v D∞h
HCCO ketenyl radical C∞v Cs
HCCO ketenyl radical C∞v Cs
HCNO fulminic acid C∞v Cs
CaF2 Calcium difluoride C2v D∞h
CaF2 Calcium difluoride C2v D∞h
C4H4 cyclobutadiene D4h D2h
NO3 Nitrogen trioxide D3h C2v
NO3 Nitrogen trioxide D3h C2v
C3H4O Methylketene Cs C1
C3H4O Methylketene Cs C1
HCONHCH3 N-methylformamide Cs C1
SO3- Sulfur trioxide anion D3h C3v
SO3- Sulfur trioxide anion D3h C3v
C2Cl2 dichloroacetylene D∞h C2h
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
SeOCl2 selenium oxychloride Cs C1
CH2BrCH2Br Ethane, 1,2-dibromo- C2 C1
C5H5 cyclopentadienyl radical D5h C2v
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
C4H6O Cyclobutanone C2v Cs
C4H6O Cyclobutanone C2v Cs
C4H6O Cyclobutanone C2v Cs
C4H8S Thiophene, tetrahydro- C1 C2
CHCl2CHO dichloroacetaldehyde C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
CBrCl3 Methane, bromotrichloro- C3v Cs
C6H12 3-methylenepentane C1 C2
C6H12 (E)-2-Hexene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2O4-- oxalate anion D2d D2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H8O Cyclopentanone C2 C1
C5H8O Methyl cyclopropyl ketone Cs C1
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
CF3CN+ Acetonitrile, trifluoro- cation Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
B2Cl4 Diboron tetrachloride C1 D2h
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
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
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
C4F4 tetrafluorcyclobutadiene C2h D2h