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IV.D.3.a. (XVIII.A.3.)

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
BH3- boron trihydride anion C3v D3h
BH3- boron trihydride anion C3v D3h
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
CH3O Methoxy radical C3v C1
CH3O Methoxy radical C3v 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
ZnF+ Zinc monofluoride cation C∞v C2v
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
N2O- Nitrous oxide anion C∞v Cs
H2OH2CO water formaldehyde dimer Cs C1
H2OH2CO water formaldehyde dimer Cs C1
OClO- Chlorine dioxide anion C2v Cs
CaF2 Calcium difluoride C2v D∞h
CaF2 Calcium difluoride C2v D∞h
C4H6 1-Methylcyclopropene Cs C1
C4H6 1-Methylcyclopropene Cs C1
C4H6 1-Methylcyclopropene Cs C1
CH3CH2CH2CH3 Butane C2h C2
NO3 Nitrogen trioxide D3h C2v
NO3 Nitrogen trioxide D3h C2v
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
NH2CONH2+ Urea cation C2 C1
H2OHCOOH Water formic acid dimer 1 Cs C1
SO3- Sulfur trioxide anion D3h C3v
NH2CSNH2 Thiourea C2 C2v
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C5H8 1,2-Pentadiene Cs C1
C5H8 1,2-Pentadiene Cs C1
C5H10 Cyclopentane D5h C1
C5H10 Cyclopentane D5h C1
C5H10 1-Butene, 2-methyl- Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine 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
CH2CHCONH2 Acrylamide Cs C1
CH2CHCONH2 Acrylamide Cs C1
CH2CHCONH2 Acrylamide Cs C1
C4H6O Cyclobutanone C2v Cs
C4H6O Furan, 2,3-dihydro- Cs C1
C4H6O Furan, 2,3-dihydro- Cs C1
CH3CH2COOH Propanoic Acid Cs C1
C2H6N2O Urea, methyl- Cs C1
C2H6N2O Urea, methyl- Cs C1
C2H6N2O Urea, methyl- Cs C1
C3H8O2 Methane, dimethoxy- C2v C2
C4H10O Propane, 2-methoxy- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
C4H8S Thiophene, tetrahydro- C2 C1
C(CH3)3SH 2-Propanethiol, 2-methyl- C1 Cs
C(CH3)3SH 2-Propanethiol, 2-methyl- C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
CH2ClCHCHCH3 2-Butene, 1-chloro- Cs C1
C6H6 2,4-Hexadiyne D3h D3d
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H8 1,3-Cyclohexadiene C2 C1
C6H10 3-Hexyne C2v C2
C6H10 Cyclopentene, 4-methyl- C1 Cs
C6H10 1,5-Hexadiene C2h C2
C6H12 1-Hexene C1 Cs
C6H12 1-Hexene C1 Cs
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H12 Cyclopentane, methyl- C1 Cs
C6H12 Pentane, 3-methylene- C1 C2
C6H12 2-Hexene, (E)- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,3-dimethyl- C2 C2h
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C5H7N Cyclobutanecarbonitrile Cs C1
C2O4-2 oxalate anion D2d D2h
C2O4-2 oxalate anion D2d D2h
C2H4N2O2 Oxalamide C1 C2h
C2H4N2O2 Oxalamide C1 C2h
C2H4N2O2 Oxalamide C1 C2h
C2H4N2O2 Oxalamide C1 C2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C5H6O 2-methylfuran Cs C1
C4H7NO Ethoxyacetonitrile Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H8O Cyclopentanone C1 C2
C5H8O Methyl cyclopropyl ketone Cs C1
C5H8O Methyl cyclopropyl ketone Cs C1
C4H8O2 1,3-Dioxane Cs C1
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C5H10O Pentanal Cs C1
C5H10O Pentanal Cs C1
C2H4N2S2 Ethanedithioamide C1 C2
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C7H7+ cycloheptatrienyl cation D7h Cs
N2O5 Dinitrogen pentoxide C2 Cs
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 2(3H)-Pyridinone Cs C1
C5H5NO 2(3H)-Pyridinone Cs C1
C5H5NO 2(3H)-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
C6H6O 2,5-Cyclohexadienone C2v Cs
C6H6O 2,5-Cyclohexadienone C2v Cs
C6H5CHCH2 Styrene Cs C1
C6H5CHCH2 Styrene Cs C1
CH3C6H4CH3 paraxylene C2 C2v
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H5CH2CH3 Ethylbenzene C1 Cs
C8H14 Bicyclo[2.2.2]octane D3 D3h
C4F4 tetrafluorcyclobutadiene C2h D2h
CH3COC6H5 acetophenone C1 Cs