return to home page

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

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

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
HDO Water-d1 Cs C2v
HDO Water-d1 Cs C2v
NH3NH3 Ammonia Dimer C2h Cs
CH3O Methoxy radical C3v C1
CH3S thiomethoxy C3v C1
CH3S thiomethoxy C3v C1
BO2 Boron dioxide D∞h C∞v
H2OH2CO water formaldehyde dimer Cs C1
CaF2 Calcium difluoride C2v D∞h
Zn(CH3)2 dimethyl zinc D3h D3d
C4H6 1-Methylcyclopropene Cs C1
C4H6 1-Methylcyclopropene Cs C1
ONNO NO dimer C2h C2
NO3 Nitrogen trioxide D3h C2v
NO3 Nitrogen trioxide D3h C2v
CH3COO- acetate anion Cs C1
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
H2OHCOOH Water formic acid dimer 1 Cs C1
CF3+ Trifluoromethyl cation D3h C3v
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
SeO3 selenium trioxide C3v D3h
C5H8 1,2-Pentadiene Cs C1
C5H8 1,2-Pentadiene Cs C1
C5H8 1,3-Pentadiene, (Z)- Cs C1
C5H10 Cyclopentane D5h 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
CH2CHCONH2 Acrylamide Cs C1
CH2CHCONH2 Acrylamide Cs C1
C4H6O Furan, 2,3-dihydro- Cs C1
C4H6O Furan, 2,3-dihydro- Cs C1
C4H6O Cyclobutanone C2v Cs
C2H6N2O Urea, methyl- Cs C1
C2H6N2O Urea, methyl- Cs C1
CH3COCH2CH3 2-Butanone Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
C4H8S Thiophene, tetrahydro- C2 C1
CHCl2CHO dichloroacetaldehyde C1 Cs
CBr2F2 Methane, dibromodifluoro- C2v Cs
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H8 1,3-Cyclohexadiene C2 C1
C6H10 1,3-Hexadiene, (E)- Cs C1
C6H10 1,3-Hexadiene, (Z)- Cs C1
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H12 1-Hexene 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
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C5H7N Cyclobutanecarbonitrile Cs C1
C2H4N2O2 Oxalamide C1 C2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C4H6O2 2,3-Butanedione C2h C1
C4H6O2 2,3-Butanedione C2h C1
C3H6O3 1,3,5-Trioxane C3v C1
C4H7NO Ethoxyacetonitrile Cs C1
C5H8O Methyl cyclopropyl ketone Cs C1
C5H8O Methyl cyclopropyl ketone Cs C1
C4H8O2 1,3-Dioxane Cs C1
C4H8O2 Ethyl acetate Cs C1
C5H10O 3-Pentanone C2v C1
C5H10O 3-Pentanone C2v C1
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C4H6OS Vinyl sulfoxide Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
C5H12S 1-Propanethiol, 2,2-dimethyl- Cs C1
C3H5Cl3 Propane, 1,2,3-trichloro- Cs C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C5H5NO 2(3H)-Pyridinone Cs C1
C5H5NO 2(3H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C5H5NO 4(1H)-Pryidinone C2v Cs
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 4(3H)-Pryidinone Cs C1
C6H6O 2,5-Cyclohexadienone C2v Cs
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs