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Species with point groups that differ from experiment at G2

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
CH4- Methane anion Td C1
HCCH- acetylene anion D∞h Cs
C2H4+ Ethylene cation D2h D2
C2H6 Ethane D3h D3
C2H6+ ethane cation C2h C1
C2H6+ ethane cation Ci C1
N2H2+ trans-diazine cation C2h Cs
CH3NH3 methyl ammonium radical C3v C1
NH3NH3 Ammonia Dimer C2h Cs
H2NO nitroxide C2v C1
H2O2 Hydrogen peroxide C2h C2
CH3OH- Methyl alcohol anion Cs C1
H5O2+ Dihydroxonium ion C2 C1
MgOH magnesium hydroxide C∞v Cs
H2CS- thioformaldehyde anion C2v C1
NH2CN cyanamide C2v C1
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
HCCO ketenyl radical C∞v Cs
SF2- sulfur difluoride anion D∞h C2v
CHCl2 dichloromethyl radical C2v C1
CaF2 Calcium difluoride C2v D∞h
NH2CCNH2 Diaminoacetylene D2d C1
CH3NNCH3 (Z)-1,2-Dimethyldiazene C2v C2
NH2COOH Carbamic acid Cs C1
NH2CONH2 Urea Cs C1
NH2CONH2 Urea C2v C1
HCONHCH3 N-methylformamide Cs C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C4H4N pyrrolide radical C2v Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C2H4CO3 Ethylene carbonate C2v C2
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C2H4N2S2 Ethanedithioamide C2h C2
C8H14 Bicyclo[2.2.2]octane D3h D3
(CH3)3CC(CH3)3 tetramethylbutane D3d C1
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h C1
CH3COC6H5 acetophenone C1 Cs
C10H8 Azulene C2v Cs
C4F6 perfluorobutadiene C2h C2
C6H12O6 Inositol D3d C1