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III.G.9.c.

Molecules whose point groups differ between B3LYP/6-31G* fine and ultrafine grids.

Species Name Point Group
Fine Grid Ultrafine Grid
P Phosphorus atom Kh Oh
P Phosphorus atom Oh Kh
Si Silicon atom Kh Oh
Si Silicon atom Oh Kh
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation C2v Cs
AlH3+ aluminum trihydride cation D3h C2v
BH3+ boron trihydride cation D3h Cs
C2H Ethynyl radical Cs C∞v
HCN- Hydrogen cyanide anion C∞v Cs
H2OH2O water dimer Ci Cs
H2OH2O water dimer Cs Ci
H2OH2O water dimer Cs C1
GeH3CH3 methyl germane C3v C3
NH3NH3 Ammonia Dimer C1 Cs
NH3NH3 Ammonia Dimer C2h Cs
BO2 Boron dioxide D∞h C∞v
C3 carbon trimer C2v D∞h
C3 carbon trimer D∞h C2v
Na2O disodium monoxide D∞h C2v
CH3CN- acetonitrile anion C3v C1
CH3CN+ Acetonitrile cation C3v C1
AlF3 Aluminum trifluoride C2v D3h
NO3 Nitrogen trioxide D3h C2v
ONNO NO dimer C2v C2h
CH3NO2 Methane, nitro- C1 Cs
CH3NO2 Methane, nitro- Cs C1
CH3COCH3 Acetone C2 C2v
CH3OOCH3 dimethylperoxide C2 C2h
Al(CH3)3 trimethyl aluminum C3 C3h
CBr2F2 Methane, dibromodifluoro- C2v Cs
CBr2F2 Methane, dibromodifluoro- Cs C2v
C4H6O Cyclobutanone Cs C2v
C5H6 1,3-Cyclopentadiene Cs C2v
CH2CHSCHCH2 Divinyl sulfide C2v C2
C5H8 Cyclopentene C1 Cs
C(CH3)3SH 2-Propanethiol, 2-methyl- C1 Cs
B3N3H6 borazine D3h Cs
C6H6 2,4-Hexadiyne D3h D3d
HCONH2CN2H4 formamide aminomethanimine dimer C1 Cs
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H8 trans-2,3,4-Hexatriene Cs C2h
C6H10 3-Hexyne C2v C2
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H12N2 Triethylenediamine D3h C1
C6H12O2 Hexanoic acid C1 Cs
C6F6 hexafluorobenzene D6h C2h