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

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
HDO Water-d1 Cs C2v
C2H Ethynyl radical C∞v Cs
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer C2h Cs
NH3NH3 Ammonia Dimer Cs C1
H2O2+ Hydrogen peroxide cation C2v C1
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
CH3S thiomethoxy C3v C1
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
BO2+ Boron dioxide cation D∞h C2v
BO2+ Boron dioxide cation D∞h C2v
HCCO ketenyl radical C∞v Cs
OClO- Chlorine dioxide anion C2v Cs
CaF2 Calcium difluoride C2v D∞h
CaF2 Calcium difluoride C2v D∞h
CH3CH2CH2CH3 Butane C2h C2
NO3 Nitrogen trioxide D3h C2v
NO3 Nitrogen trioxide D3h C2v
NH2CONH2+ Urea cation C2v C1
HCONHCH3 N-methylformamide Cs C1
NF3- Nitrogen trifluoride anion Cs C1
SO3- Sulfur trioxide anion D3h C3v
NH2CSNH2 Thiourea C2 C2v
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
C5H8 1,2-Pentadiene C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
C4H6O Cyclobutanone C2v Cs
CH3CH2COOH Propanoic Acid Cs C1
C3H8O2 Methane, dimethoxy- C2v C2
C4H10O Ethanol, 1,1-dimethyl- Cs C1
C4H8S Thiophene, tetrahydro- C1 C2
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H6 2,4-Hexadiyne D3h D3d
C6H10 Cyclopentene, 4-methyl- C1 Cs
C6H12 (E)-2-Hexene C1 Cs
C6H12 3-methylenepentane C1 C2
C6H12 Cyclopentane, methyl- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C5H7N Cyclobutanecarbonitrile Cs C1
C2O4-- oxalate anion D2d D2h
C2O4-- oxalate anion D2d D2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C4H7NO Ethoxyacetonitrile Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H10O Pentanal Cs C1
C5H10O Pentanal Cs C1
C7H7+ cycloheptatrienyl cation D7h Cs
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C5H5NO 4(1H)-Pryidinone C2v Cs
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H5CHCH2 Styrene Cs C1
C6H5CHCH2 Styrene Cs C1
C8H16 cyclooctane D2 C2
C4F4 tetrafluorcyclobutadiene C2h D2h
CH3COC6H5 acetophenone C1 Cs