return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad point group OR Resources > Bad Calculations > Geometry > Bad point group OR FAQ Help > List > Geometry > Bad point group

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
HDO Water-d1 Cs C2v
C2H4+ Ethylene cation D2h D2
NH3NH3 Ammonia Dimer C2h Cs
CH3O Methoxy radical C1 Cs
H2F2 Hydrogen fluoride dimer Cs C1
MgOH magnesium hydroxide C∞v Cs
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v Cs
C3H7 n-Propyl radical C1 Cs
HCCO ketenyl radical C∞v Cs
HCNO fulminic acid C∞v Cs
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
H2OHCOOH Water formic acid dimer 1 C1 Cs
HCONHCH3 N-methylformamide Cs C1
CF3+ Trifluoromethyl cation D3h C3v
CH3COF Acetyl fluoride 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
CHCl2CHO dichloroacetaldehyde C1 Cs
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs