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

Species with point groups that differ from experiment at MP2/6-31+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
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer C2h Cs
NH3NH3 Ammonia Dimer C2h Cs
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
CH2NN diazomethane C2v Cs
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid C∞v Cs
H2OH2CO water formaldehyde dimer Cs C1
CaF2 Calcium difluoride C2v D∞h
C4H6 1-Methylcyclopropene Cs C1
C4H6 1-Methylcyclopropene Cs C1
C4H6 1-Methylcyclopropene Cs C1
ONNO NO dimer C2h C2v
CH3COO- acetate anion Cs C1
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
C2H4O2 1,3-dioxetane D2h C2v
H2OHCOOH Water formic acid dimer 1 Cs C1
CH3COCH3 Acetone C2v C2
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
CH2SHCH2SH 1,2-Ethanedithiol C2h C1
C2Cl2 dichloroacetylene D∞h C2h
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
C5H8 1,2-Pentadiene Cs C1
C5H8 1,3-Pentadiene, (Z)- Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
C5H10 Cyclopentane D5h C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH2CHCONH2 Acrylamide Cs C1
CH2CHCONH2 Acrylamide Cs C1
CH2CHCONH2 Acrylamide Cs C1
CH2CHOCHCH2 Vinyl ether C2v C1
C4H6O Furan, 2,3-dihydro- Cs C1
C4H6O Cyclobutanone C2v Cs
C4H6O Cyclobutanone C2v Cs
C4H6O Cyclobutanone C2v Cs
C4H6O Furan, 2,5-dihydro- C2v Cs
C2H6N2O Urea, methyl- Cs C1
C2H6N2O Urea, methyl- Cs C1
C2H6N2O Urea, methyl- Cs C1
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
C4H8S Thiophene, tetrahydro- C2 C1
C3H8S2 1,3-Propanedithiol C2v C1
CHCl2CHO dichloroacetaldehyde C1 Cs
CBr2F2 Methane, dibromodifluoro- C2v Cs
C6H8 1,4-Cyclohexadiene D2h C2v
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C2v
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H10 Bicyclo[3.1.0]hexane Cs C1
C6H10 Bicyclo[3.1.0]hexane Cs C1
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
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C2H3NO3 Oxamic acid Cs C1
C2H4N2O2 Oxalamide C1 C2
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
C4H6O2 2-Propenoic acid, methyl ester C1 Cs
C4H6O2 2-Propenoic acid, methyl ester C1 Cs
C4H7NO Oxazole, 4,5-dihydro-2-methyl- Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H8O Methyl cyclopropyl ketone Cs C1
C5H8O Methyl cyclopropyl ketone Cs C1
C5H8O Methyl cyclopropyl ketone Cs C1
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
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
C5H5NO 4(1H)-Pryidinone C2v 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(3H)-Pryidinone Cs C1
C6H5CCH phenylacetylene C2v C1
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
C8H7N Indole Cs C1
C6H5COOH benzoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs