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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
CH4+ Methane cation Td C1
HDO Water-d1 Cs C2v
AlH3+ aluminum trihydride cation C2v Cs
SiH2 silicon dihydride C2v D∞h
C2H Ethynyl radical C∞v Cs
H2O2+ Hydrogen peroxide cation C2v C1
F2H+ Fluorine, protonated Cs C∞v
HCS- Thioformyl anion Cs C∞v
HCS Thioformyl radical 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
HCCO ketenyl radical C∞v Cs
HCNO fulminic acid Cs C∞v
CH3CO+ acetyl cation C3v Cs
CH3OHH2O methanol water dimer Cs C1
FSN Thiazyl fluoride Cs C∞v
SiCl2 Dichlorosilylene C2v D∞h
CaF2 Calcium difluoride C2v D∞h
TiO2 Titanium dioxide C2v D∞h
CHCCH2CH3 1-Butyne Cs C1
NO3 Nitrogen trioxide D3h C2v
C3H4O Methylketene Cs C1
HCONHCH3 N-methylformamide Cs C1
CF3+ Trifluoromethyl cation D3h C3v
NF3- Nitrogen trifluoride anion Cs C1
Na2Cl2 Disodium dichloride D2h C2h
CH2ClCHO chloroacetaldehyde Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H5 cyclopentadienyl radical D5h C2v
C5H8 1,2-Pentadiene C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C(CH3)3NH2 2-Propanamine, 2-methyl- C1 Cs
HOCH2COOH Hydroxyacetic acid Cs C1
C4H6O Cyclobutanone C2v Cs
C4H8S Thiophene, tetrahydro- C1 C2
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H10 Cyclopentene, 4-methyl- C1 Cs
C6H12 (E)-2-Hexene C1 Cs
C6H12 Cyclopentane, methyl- C1 Cs
C6H12 3-methylenepentane C1 C2
C2O4-- oxalate anion D2d D2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H5NO 3(6H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H5CHCH2 Styrene Cs C1
C8H16 cyclooctane D2 C2
CH3COC6H5 acetophenone C1 Cs