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

Species Name Point Group State Conformer
Fine Grid Ultrafine Grid
F- Fluorine atom anion Kh Oh 1 1
F- Fluorine atom anion Oh Kh 1 1
LiH Lithium Hydride D∞h C∞v 1 1
HDO Water-d1 Cs C2v 1 1
AlH3+ aluminum trihydride cation C2v Cs 1 2
AlH3+ aluminum trihydride cation D3h C2v 1 1
BH3+ boron trihydride cation D3h Cs 1 1
BeOH beryllium hydroxide Cs C∞v 1 1
C2H Ethynyl radical C∞v Cs 1 1
C2H Ethynyl radical Cs C∞v 1 1
HCN- Hydrogen cyanide anion C∞v Cs 1 1
H2O2 Hydrogen peroxide C2h C2 1 1
C2H4- Ethylene anion C2v C2h 1 2
C2H4+ Ethylene cation D2 D2h 1 1
C2H4+ Ethylene cation D2h D2 1 1
H2OH2O water dimer Ci Cs 1 1
H2OH2O water dimer Cs Ci 1 1
H2OH2O water dimer C1 Cs 1 1
H2OH2O water dimer Cs C1 1 1
GeH3CH3 methyl germane C3v C3 1 1
NH3NH3 Ammonia Dimer C1 Cs 1 2
NH3NH3 Ammonia Dimer C2h Cs 1 1
NH3NH3 Ammonia Dimer Cs C2h 1 1
BO2 Boron dioxide D∞h C∞v 1 1
C3 carbon trimer D∞h C2v 1 2
C3 carbon trimer C2v D∞h 1 1
Li2S dilithium sulfide C2v D∞h 1 2
Na2O disodium monoxide D∞h C2v 1 2
OClO- Chlorine dioxide anion C2v Cs 1 1
HCNO fulminic acid C∞v Cs 1 2
HCNO fulminic acid Cs C∞v 1 2
CH3CN- acetonitrile anion C3v C1 1 1
CH3CN+ Acetonitrile cation C3v C1 1 1
AlF3 Aluminum trifluoride C2v D3h 1 1
CF3+ Trifluoromethyl cation C3v D3h 1 1
NO3 Nitrogen trioxide D3h C2v 1 1
ONNO NO dimer C2v C2h 1 1
C4H2 Diacetylene C2h D∞h 1 1
CH3NO2 Methane, nitro- C1 Cs 1 1
CH3NO2 Methane, nitro- Cs C1 1 1
CH3COCH3 Acetone C2 C2v 1 1
Al(CH3)3 trimethyl aluminum C3 C3h 1 1
CBrCl3 Methane, bromotrichloro- Cs C3v 1 1
C4H6O Cyclobutanone Cs C2v 1 1
C5H6 1,3-Cyclopentadiene Cs C2v 1 1
CH2CHSCHCH2 Divinyl sulfide C2v C2 1 1
C4H8S Thiophene, tetrahydro- C2 C1 1 1
C5H8 1,3-Pentadiene, (Z)- C1 Cs 1 1
C5H8 1,2-Pentadiene Cs C1 1 1
C(CH3)3NH2 2-Propanamine, 2-methyl- Cs C1 1 1
C3H3N3 1,3,5-Triazine D3h C2v 1 1
B3N3H6 borazine D3h Cs 1 1
C6H6 Benzene D2h C2h 1 1
C6H6 2,4-Hexadiyne D3h D3d 1 1
HCONH2CN2H4 formamide aminomethanimine dimer C1 Cs 1 1
C6H8 (E)-hexa-2,3,4-triene Cs C2h 1 1
C5H10S 3-Ethylthio-1-propene C1 Cs 1 1
C6H12 hex-1-ene Cs C1 1 1
C6H12 2,3-dimethyl-but-2-ene D2h D2 1 1
C5H5NO 4(1H)-Pryidinone C2v Cs 1 1
C6H5CHCH2 Styrene Cs C1 1 1
C6H12N2 Triethylenediamine D3h C1 1 1
C6H12O2 Hexanoic acid C1 Cs 1 1
C8H14 Bicyclo[2.2.2]octane D3h D3 1 1
C6F6 hexafluorobenzene D6h C2h 1 1