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IV.D.3.a. (XVIII.A.3.)

Species with point groups that differ from experiment at LSDA/aug-cc-pVDZ

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
BH3- boron trihydride anion C3v D3h
HDO Water-d1 Cs C2v
C2H Ethynyl radical C∞v Cs
CCH2 vinylidene C2v Cs
NH3NH3 Ammonia Dimer C2h C1
CH3O Methoxy radical C3v C1
H2OH2O water dimer Cs C1
MgOH magnesium hydroxide C∞v Cs
CH3SiH3 methyl silane C3v C3
CH3S thiomethoxy C3v C1
C3 carbon trimer D∞h C2v
BO2 Boron dioxide D∞h C∞v
HCNO fulminic acid C∞v Cs
C4 Carbon tetramer D∞h C2h
C4H2 Diacetylene D∞h C2h
H2CCCCH2 Butatriene D2h C2h
C4H6 1-Methylcyclopropene Cs C1
C(CH3)3 Tert-butyl radical C3v Cs
NO3 Nitrogen trioxide D3h C2v
NH2CONH2 Urea Cs C2
NH2CONH2 Urea Cs C2
H2OHCOOH Water formic acid dimer 1 Cs C1
CH3COCH3 Acetone C2v C2
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
C3H5Cl 1-Propene, 3-chloro- Cs C1
SeO3 selenium trioxide C3v D3h
C5H8 1,2-Pentadiene Cs C1
C5H10 Cyclopentane D5h C1
C5H10 1-Butene, 2-methyl- Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH2CHCONH2 Acrylamide Cs C1
C4H6O Furan, 2,3-dihydro- Cs C1
C4H6O Cyclobutanone C2v Cs
CH3COOCH3 methyl acetate Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- C3v Cs
CBr2F2 Methane, dibromodifluoro- C2v Cs
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H10 3-Hexyne C2v C2
C6H12 Cyclohexane D3d S6
C6H12 1-Hexene C1 Cs
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H14 Butane, 2,3-dimethyl- C2 C2h
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C5H9N Propanenitrile, 2,2-dimethyl- C3v Cs
C2H4N2O2 Oxalamide C1 C2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C4H7NO Oxazole, 4,5-dihydro-2-methyl- Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H8O Methyl cyclopropyl ketone Cs C1
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C3H5Cl3 Propane, 1,2,3-trichloro- Cs C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C5H5NO 3(2H)-Pyridinone Cs C1
C5H5NO 2(3H)-Pyridinone Cs C1
C5H5NO 3(4H)-Pyridinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C5H5NO 4(3H)-Pryidinone Cs C1
C6H6O 2,4-Cyclohexadienone Cs C1
C6H6O 2,5-Cyclohexadienone C2v Cs
C6H5CHCH2 Styrene Cs C1
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h