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Species with point groups that differ from experiment at CBS-Q

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BeH2+ Beryllium dihydride cation D∞h C∞v
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
C2H6+ ethane cation C2h Ci
C2H6+ ethane cation Ci C1
NH3NH3 Ammonia Dimer Cs C2h
H2NO nitroxide C2v C1
MgOH magnesium hydroxide C∞v Cs
NH2CN cyanamide C2v C1
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
CH3CO Acetyl radical Cs C1
CF2 Difluoromethylene C2v Cs
CHCl2 dichloromethyl radical C2v C1
CH3NNCH3 (Z)-1,2-Dimethyldiazene C2v C2
NH2COOH Carbamic acid Cs C1
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
ClF3 Chlorine trifluoride D3h Cs
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
SeO3 selenium trioxide C3v D3h
C5H6 1,3-Cyclopentadiene C2v Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C2H4CO3 Ethylene carbonate C2v C2
C2H5NO3 Nitric acid, ethyl ester C1 Cs
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
(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 Ci