return to home page

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

Species with point groups that differ from experiment at mPW1PW91/aug-cc-pVDZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
CH3O Methoxy radical C3v C1
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
C3 carbon trimer D∞h C2v
BO2 Boron dioxide D∞h C∞v
C4H6 1-Methylcyclopropene Cs C1
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
CH3COCH3 Acetone C2v C2
SeO3 selenium trioxide C3v D3h
C5H8 1,2-Pentadiene Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
C5H10 Cyclopentane D5h C1
CH2CHCONH2 Acrylamide Cs C1
C4H6O Cyclobutanone C2v Cs
C4H6O Furan, 2,3-dihydro- Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
CBr2F2 Methane, dibromodifluoro- C2v Cs
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H10 2-Hexyne Cs C1
C6H10 3-Hexyne C2v C2
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
C2H4N2O2 Oxalamide C1 C2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C5H8O Methyl cyclopropyl ketone Cs C1
C3H5Cl3 Propane, 1,2,3-trichloro- Cs C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C6H5CH3 toluene Cs C1
C6H5CHCH2 Styrene Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h