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

Species with point groups that differ from experiment at B2PLYP/6-31G*

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
C2H Ethynyl radical C∞v Cs
CH3O Methoxy radical C3v C1
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
ZnF+ Zinc monofluoride cation C∞v C2v
BO2 Boron dioxide D∞h C∞v
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 cation C2 C2v
H2OHCOOH Water formic acid dimer 1 Cs C1
CF3+ Trifluoromethyl cation D3h C3v
C3H5Cl 1-Propene, 3-chloro- Cs C1
C5H5 cyclopentadienyl radical D5h C2v
C5H8 1,3-Pentadiene, (Z)- Cs C1
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
CH3OCH2CN Methoxyacetonitrile Cs C1
C4H6O Cyclobutanone C2v Cs
C4H6O Furan, 2,3-dihydro- Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H10O 1-Butanol Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C(CH3)3SH 2-Propanethiol, 2-methyl- C1 Cs
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H10 3-Hexyne C2v C2
C6H10 1,5-Hexadiene C2h C2
C6H10 Cyclopentene, 4-methyl- C1 Cs
C6H12 Pentane, 3-methylene- C1 C2
C6H12 Cyclopentane, methyl- C1 Cs
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,2-dimethyl- C1 Cs
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
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H8O Cyclopentanone C1 C2
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
B2F4 Diboron tetrafluoride D2h D2d
C2H4N2S2 Ethanedithioamide C1 C2h
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
N2O5 Dinitrogen pentoxide C2 Cs
C5H5NO 3(6H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C5H5NO 2(3H)-Pyridinone Cs C1
C6H5CHCH2 Styrene Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
CH3C6H4CH3 meta-xylene Cs C1