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Species with point groups that differ from experiment at PM6

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
HDO Water-d1 Cs C2v
SiH2 silicon dihydride C2v D∞h
C2H Ethynyl radical C∞v Cs
NH3NH3 Ammonia Dimer Cs C2h
NH3NH3 Ammonia Dimer Cs C2h
CH3O Methoxy radical C3v C1
HCS Thioformyl radical Cs C∞v
HCS- Thioformyl anion Cs C∞v
CH3S thiomethoxy C3v C1
GeH3CH3 methyl germane C3v C3
LiCN lithium cyanide Cs C∞v
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid Cs C∞v
CH3CO+ acetyl cation C3v Cs
H2OH2CO water formaldehyde dimer Cs C1
CH3OHH2O methanol water dimer Cs C1
SiCl2 Dichlorosilylene C2v D∞h
CaF2 Calcium difluoride C2v D∞h
TiO2 Titanium dioxide C2v D∞h
C4H6 1-Methylcyclopropene Cs C1
CHCCH2CH3 1-Butyne Cs C1
NO3 Nitrogen trioxide D3h C2v
C3H4O Methylketene Cs C1
NH2CONH2+ Urea cation C2 C2v
CF3+ Trifluoromethyl cation D3h C3v
Na2Cl2 Disodium dichloride D2h C2h
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
SeO3 selenium trioxide C3v D3h
C5H5 cyclopentadienyl radical D5h C2v
C5H10 Cyclopentane D5h C1
C5H10 1-Butene, 2-methyl- Cs C1
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
CH2CHCONH2 Acrylamide Cs C1
C4H6O Cyclobutanone C2v Cs
C4H6O Furan, 2,3-dihydro- Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C(CH3)3SH 2-Propanethiol, 2-methyl- C1 Cs
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H10 Cyclopentene, 4-methyl- C1 Cs
C6H12 3-methylenepentane C1 C2
C6H12 Cyclopentane, methyl- C1 Cs
C6H12 2,3-dimethyl-but-2-ene D2h D2
C6H12 (E)-2-Hexene C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C2O4-- oxalate anion D2d D2h
C2H4N2O2 Oxalamide C1 C2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- C1 C2
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
N2O5 Dinitrogen pentoxide C2 Cs
C5H5NO 4(1H)-Pryidinone C2v Cs
C5H5NO 3(6H)-Pyridinone Cs C1
C5H5NO 2(3H)-Pyridinone Cs C1
C6H5CHCH2 Styrene Cs C1
C8H14 Bicyclo[2.2.2]octane D3 D3h
CH3COC6H5 acetophenone C1 Cs