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

Species with point groups that differ from experiment at B3PW91/STO-3G

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
CH3 Methyl radical D3h C3v
CH3 Methyl radical D3h C3v
HDO Water-d1 Cs C2v
SiH3 Silyl radical C3v Cs
C2H4+ Ethylene cation D2h D2
CH3O Methoxy radical C3v C1
H2F2 Hydrogen fluoride dimer Cs C1
NaOH sodium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
HCNO fulminic acid C∞v Cs
PO2 Phosphorus dioxide C2v Cs
CaF2 Calcium difluoride C2v D∞h
C4H6 1-Methylcyclopropene Cs C1
CH3NO2 Methane, nitro- Cs C1
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
C2F2 difluoroacetylene D∞h C2h
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C5H8 1,3-Pentadiene, (E)- Cs C1
C5H8 1,3-Pentadiene, (Z)- Cs C1
C5H8 1,3-Butadiene, 2-methyl- Cs C1
C5H8 1,2-Pentadiene Cs C1
C5H10 Cyclopentane D5h C1
C5H10 1-Butene, 2-methyl- Cs C1
C4H9N Pyrrolidine Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH2CHCONH2 Acrylamide Cs C1
H2NCH2COOH Glycine Cs C1
C4H6O Cyclobutanone C2v Cs
CH2CHOCHCH2 Vinyl ether C2v C2
C4H6O Furan, 2,3-dihydro- Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H8O Cyclobutanol Cs C1
C4H8O Furan, tetrahydro- C2 C1
C4H10O Propane, 2-methoxy- Cs C1
SF4 Sulfur tetrafluoride C2v C4v
C4H8S Thiophene, tetrahydro- C2 C1
CHCl2CHO dichloroacetaldehyde C1 Cs
CBr2F2 Methane, dibromodifluoro- C2v Cs
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H10 2-Hexyne Cs C1
C6H10 3-Hexyne C2v C1
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H12 1-Hexene C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C5H11N Cyclopentanamine Cs C1
C2H3NO3 Oxamic acid Cs C1
C2H4N2O2 Oxalamide C1 Ci
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C3H6O3 1,3,5-Trioxane C3v C3
C5H8O Methyl cyclopropyl ketone Cs C1
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C2H6O3S Sulfurous acid, dimethyl ester C1 Cs
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
C2F6 hexafluoroethane D3d D3
CH3COC6H5 acetophenone C1 Cs