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

Species with point groups that differ from experiment at QCISD(T)/6-31G*

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
C2H4+ Ethylene cation D2h D2
H2F2 Hydrogen fluoride dimer Cs C1
MgOH magnesium hydroxide C∞v Cs
C3H4 cyclopropene C2v C2
C3H7 n-Propyl radical C1 Cs
CH3CH2NH2 Ethylamine Cs C1
CaF2 Calcium difluoride C2v D∞h
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
C3H5Cl 1-Propene, 3-chloro- Cs C1