return to home page

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

Species with point groups that differ from experiment at BLYP/cc-pV(T+d)Z

  Point group
Species Name Experimental Calculated
C2H Ethynyl radical C∞v Cs
HCN+ hydrogen cyanide cation C∞v Cs
CH3O Methoxy radical C3v C1
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid C∞v Cs
C4H6 1-Methylcyclopropene Cs C1
CH3NO2 Methane, nitro- Cs C1
NH2CONH2 Urea Cs C2
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C6H8 trans-2,3,4-Hexatriene C2h Cs
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
C6H5CH2CH3 Ethylbenzene C1 Cs