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

Species with point groups that differ from experiment at MP2/CEP-121G*

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
NaH sodium hydride C∞v D∞h
C2H4+ Ethylene cation D2h D2
CH3O Methoxy radical C3v C1
SO Sulfur monoxide C∞v D∞h
CH2NN diazomethane C2v Cs
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid C∞v Cs
CHONH2 formamide Cs C1
H2OH2CO water formaldehyde dimer Cs C1
C4H6 1-Methylcyclopropene Cs C1
CH3COO- acetate anion Cs C1
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
C2Cl2 dichloroacetylene D∞h C2h
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
C5H6 1,3-Cyclopentadiene C2v Cs
C5H8 1,2-Pentadiene Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
C5H10 Cyclopropane, 1,1-dimethyl- C2v C1
C5H10 Cyclopentane D5h C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH2CHCONH2 Acrylamide Cs C1
C4H6O Furan, 2,5-dihydro- C2v Cs
C4H6O Furan, 2,3-dihydro- Cs C1
C4H6O Cyclobutanone C2v Cs
C2H6N2O Urea, methyl- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
CHCl2CHO dichloroacetaldehyde C1 Cs
CBr2F2 Methane, dibromodifluoro- C2v Cs
C6H6 Benzene D6h D3d
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C2v
C6H8 1,4-Cyclohexadiene D2h C2v
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H12 1-Hexene C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C2H3NO3 Oxamic acid Cs C1
C2H4N2O2 Oxalamide C1 C2
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C5H8O Methyl cyclopropyl ketone Cs C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C6H5CH2 benzyl radical C2v Cs
C6H5F Fluorobenzene C2v Cs
C6H5Cl chlorobenzene C2v C1
C6H5CCH phenylacetylene C2v Cs
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H5OCH3 Anisole Cs C1
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
C6H5COOH benzoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs