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Species with point groups that differ from experiment at MP2=FULL/STO-3G

  Point group
Species Name Experimental Calculated
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
HCN+ hydrogen cyanide cation C∞v Cs
NH3NH3 Ammonia Dimer Cs C2h
MgOH magnesium hydroxide C∞v Cs
CH2NN diazomethane C2v Cs
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid C∞v Cs
OClO Chlorine dioxide C2v Cs
CaF2 Calcium difluoride C2v D∞h
CF3+ Trifluoromethyl cation D3h C3v
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
SeO3 selenium trioxide C3v D3h
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Furan, 2,5-dihydro- C2v Cs
SF4 Sulfur tetrafluoride C2v C4v
CHCl2CHO dichloroacetaldehyde C1 Cs
C2O4-- oxalate anion D2d D2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C6H5CH2CH3 Ethylbenzene C1 Cs
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs