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

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

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
HDO Water-d1 Cs C2v
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer C2h Cs
CH3O Methoxy radical C3v Cs
H2F2 Hydrogen fluoride dimer Cs C1
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v Cs
C3H7 n-Propyl radical C1 Cs
HCNO fulminic acid C∞v Cs
H2OH2CO water formaldehyde dimer Cs C1
CaF2 Calcium difluoride C2v D∞h
Zn(CH3)2 dimethyl zinc D3h D3
C2H3CCH 1-Buten-3-yne Cs C1
ONNO NO dimer C2h C2v
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
CF3+ Trifluoromethyl cation D3h C3v
CH3COF Acetyl fluoride Cs C1
SO3- Sulfur trioxide anion D3h C3v
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
CHCl2CHO dichloroacetaldehyde C1 Cs
CBr2F2 Methane, dibromodifluoro- C2v Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs