return to home page

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

Species with point groups that differ from experiment at PM3

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
C2H4+ Ethylene cation D2h D2
H2O2 Hydrogen peroxide C2 C2h
CH3O Methoxy radical C3v C1
H2OH2O water dimer Cs C1
MgOH magnesium hydroxide C∞v Cs
HCS Thioformyl radical Cs C∞v
CH3S thiomethoxy C3v C1
C3H7 n-Propyl radical C1 Cs
CHONH2 formamide Cs C1
H2OH2CO water formaldehyde dimer Cs C1
CH3CHS Thioacetaldehyde Cs C1
MgCl2 Magnesium dichloride D∞h C2v
C4H6 1-Methylcyclopropene Cs C1
C4H8 cyclobutane D2d D4h
C(CH3)3 Tert-butyl radical C3v C3h
ONNO NO dimer C2h C2
C2H2O2 Ethanedial C2h C2
CH3NO2 Methane, nitro- Cs C1
NH2CONH2 Urea Cs C2
CHOCH2OH hydroxy acetaldehyde Cs C1
H2OHCOOH Water formic acid dimer 1 Cs C1
CH3CH2CHO Propanal Cs C1
CH3OOCH3 dimethylperoxide C2h C2
CF3+ Trifluoromethyl cation D3h C3v
CH3COF Acetyl fluoride Cs C1
Al(CH3)3 trimethyl aluminum C3h C1
SO3- Sulfur trioxide anion D3h C3v
ClF3 Chlorine trifluoride C2v D3h
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C5H8 1,2-Pentadiene Cs C1
C5H10 Cyclopentane D5h C1
C5H10 1-Butene, 2-methyl- Cs C1
CH2CHCONH2 Acrylamide Cs C1
CH2CHOCHCH2 Vinyl ether C2v C2
C4H6O Furan, 2,3-dihydro- Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H8O Furan, tetrahydro- C2 C1
C4H10O Propane, 2-methoxy- Cs C1
CH2CHSCHCH2 Divinyl sulfide C2 C2v
C4H8S Thiophene, tetrahydro- C2 C1
CBr2F2 Methane, dibromodifluoro- C2v Cs
C6H6 2,4-Hexadiyne D3h C1
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H8 Bicyclo[2.2.0]hex-1(4)-ene D2h C1
C6H10 1,3-Hexadiene, (Z)- Cs C1
C6H10 2-Hexyne Cs C1
C6H10 3-Hexyne C2v Cs
C6H12 1-Hexene C1 Cs
C6H12 2-Butene, 2,3-dimethyl- D2h C1
C6H12 2-Hexene, (E)- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C2H4N4 1H-Tetrazole, 5-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
N2O4 Dinitrogen tetroxide D2h D2d
C2H3NO3 Oxamic acid Cs C1
C2H4N2O2 Oxalamide C1 C2
C5H8O Methyl cyclopropyl ketone Cs C1
C5H10O 3-Pentanone C2v Cs
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C5H6S Thiophene, 2-methyl- Cs C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
BrF5 bromine pentafluoride C4v D3h
C6H12O2 Hexanoic acid Cs C1
C8H7N Indole Cs C1
C6H5COOH benzoic acid Cs C1
CH3COC6H5 acetophenone C1 Cs