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

Species with point groups that differ from experiment at PBEPBEultrafine/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
H2OH2O water dimer Cs Ci
NaOH sodium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
CH3S thiomethoxy C3v C1
C3H7 n-Propyl radical C1 Cs
BO2 Boron dioxide D∞h C∞v
H2OH2CO water formaldehyde dimer Cs C1
CH3OHH2O methanol water dimer Cs C1
C4H6 1-Methylcyclopropene Cs C1
C4H6 1-Methylcyclopropene Cs C1
C(CH3)3 Tert-butyl radical C3v Cs
NO3 Nitrogen trioxide D3h C2v
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
H2OHCOOH Water formic acid dimer 1 Cs C1
C2F2 difluoroacetylene D∞h C2h
SeO3 selenium trioxide C3v D3h
C5H8 1,2-Pentadiene Cs C1
C5H8 1,2-Pentadiene Cs C1
C5H10 Cyclopentane D5h C1
C5H10 1-Butene, 2-methyl- Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH2CHCONH2 Acrylamide Cs C1
CH2CHCONH2 Acrylamide Cs C1
C4H6O Cyclobutanone C2v Cs
C4H6O Furan, 2,3-dihydro- Cs C1
CH3COOCH3 methyl acetate Cs C1
C2H6N2O Urea, methyl- Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H8O Furan, tetrahydro- C2 C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
C4H8S Thiophene, tetrahydro- C2 C1
C(CH3)3SH 2-Propanethiol, 2-methyl- C1 Cs
CH2ClCHCHCH3 2-Butene, 1-chloro- Cs C1
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- C3v Cs
CBr2F2 Methane, dibromodifluoro- C2v Cs
C6H6 2,4-Hexadiyne D3h D3d
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H12 1-Hexene C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C5H9N Propanenitrile, 2,2-dimethyl- C3v Cs
C2H4N2O2 Oxalamide C1 C2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H8O Methyl cyclopropyl ketone Cs C1
C5H8O Methyl cyclopropyl ketone Cs C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H5CH2CH3 Ethylbenzene C1 Cs
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs