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Species with point groups that differ from experiment at MP2/6-311G*

  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 C1
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation D3h C2v
C2H4+ Ethylene cation D2h D2
HCN- Hydrogen cyanide anion Cs C∞v
HO2 Hydroperoxy radical Cs C∞v
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
CH2NN diazomethane C2v Cs
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
Zn(CH3)2 dimethyl zinc D3h D3d
C4H2 Diacetylene D∞h C2h
C4H2 Diacetylene C∞v C2h
C4H4 cyclobutadiene D4h D2h
NO3 Nitrogen trioxide D3h C2v
C3H4O Methylketene Cs C1
HCONHCH3 N-methylformamide Cs C1
CH3COCH3 Acetone C2v C2
CF3+ Trifluoromethyl cation D3h C3v
CF3+ Trifluoromethyl cation D3h C3v
NF3+ Nitrogen trifluoride cation C3v Cs
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
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
C5H8 1,3-Pentadiene, (Z)- Cs C1
C5H8 1-pentyne Cs C1
C5H8 1,2-Pentadiene C1 Cs
C5H8 2,3-Pentadiene C2 C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
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 Furan, 2,5-dihydro- C2v Cs
C4H8S Thiophene, tetrahydro- C1 C2
CHCl2CHO dichloroacetaldehyde C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
CBrCl3 Methane, bromotrichloro- C3v Cs
C6H10 3-Hexyne C2v C2
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
C2H3NO3 Oxamic acid Cs C1
C2H4N2O2 Oxalamide C2h C2
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C4H7NO Oxazole, 4,5-dihydro-2-methyl- Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H8O Cyclopentanone C2 C1
C5H8O Methyl cyclopropyl ketone Cs C1
C4H8O2 Ethyl acetate Cs C1
C4H10O2 1,1-Dimethoxyethane Cs C1
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
C5H12S Propane, 2-(ethylthio)- Cs C1
B2Cl4 Diboron tetrachloride C1 D2h
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