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

Species with point groups that differ from experiment at SVWN/6-31+G**

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
BeOH beryllium hydroxide Cs C∞v
CH3O Methoxy radical C3v C1
CH3S thiomethoxy C3v C1
ZnF+ Zinc monofluoride cation C∞v C2v
BO2 Boron dioxide D∞h C∞v
NO2 Nitrogen dioxide C2v D∞h
CH3CO+ acetyl cation C3v Cs
H2OH2CO water formaldehyde dimer Cs C1
CaF2 Calcium difluoride C2v D∞h
C4H6 1-Methylcyclopropene Cs C1
NO3 Nitrogen trioxide D3h C2v
NH2CONH2 Urea Cs C2
NH2CONH2+ Urea cation C2 C2v
H2OHCOOH Water formic acid dimer 1 Cs C1
CF3+ Trifluoromethyl cation D3h C3v
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C5H5 cyclopentadienyl radical D5h C2v
C5H10 Cyclopentane D5h C1
C5H10 1-Butene, 2-methyl- Cs C1
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
CH2CHCONH2 Acrylamide Cs C1
C4H6O Furan, 2,3-dihydro- Cs C1
C4H6O Cyclobutanone C2v Cs
C2H6N2O Urea, methyl- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C(CH3)3SH 2-Propanethiol, 2-methyl- C1 Cs
CBr2F2 Methane, dibromodifluoro- C2v Cs
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H10 3-Hexyne C2v C2
C6H10 Cyclopentene, 4-methyl- C1 Cs
C6H10 1,5-Hexadiene C2h C2
C6H12 Pentane, 3-methylene- C1 C2
C6H12 Cyclopentane, methyl- C1 Cs
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C5H7N Cyclobutanecarbonitrile Cs C1
C2O4-2 oxalate anion D2d D2h
C2H4N2O2 Oxalamide C1 C2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C3H7ONO Propyl nitrite Cs C1
C5H8O Cyclopentanone C1 C2
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C2H4N2S2 Ethanedithioamide C1 C2h
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
N2O5 Dinitrogen pentoxide C2 Cs
C5H5NO 4(1H)-Pryidinone C2v Cs
C5H5NO 3(6H)-Pyridinone Cs C1
C5H5NO 2(3H)-Pyridinone Cs C1
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
CH3C6H4CH3 meta-xylene Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs