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Species with point groups that differ from experiment at HF/6-31+G**

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
HDO Water-d1 Cs C2v
NH3NH3 Ammonia Dimer C2h Cs
CH3S thiomethoxy C3v C1
CH3S thiomethoxy C3v C1
BO2 Boron dioxide D∞h C∞v
BO2 Boron dioxide D∞h C∞v
Li2S dilithium sulfide C2v D∞h
CaF2 Calcium difluoride C2v D∞h
Zn(CH3)2 dimethyl zinc D3h D3d
ONNO NO dimer C2h C2
NO3 Nitrogen trioxide D3h C2v
NO3 Nitrogen trioxide D3h C2v
CH3COO- acetate anion Cs C1
HCONHCH3 N-methylformamide Cs C1
CF3+ Trifluoromethyl cation D3h C3v
SO3- Sulfur trioxide anion D3h C3v
NH2CSNH2 Thiourea C2 C2v
CH2ClCHO chloroacetaldehyde Cs C1
CH2ClCHO chloroacetaldehyde C1 Cs
C3H5Cl 1-Propene, 3-chloro- Cs C1
C3H5Cl 1-Propene, 3-chloro- Cs C1
CH2ClCH2OH2+ 2-chloroethanol, protonated C1 Cs
C5H8 1,3-Pentadiene, (Z)- Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Cyclobutanone C2v Cs
C3H6O2 1,3-Dioxolane C2 C1
CH3COCH2CH3 2-Butanone Cs C1
C4H10O Ethanol, 1,1-dimethyl- Cs C1
C(CH3)3SH 2-Propanethiol, 2-methyl- Cs C1
CHCl2CHO dichloroacetaldehyde C1 Cs
C6H8 (E)-hexa-2,3,4-triene C2h Cs
C6H10 1,3-Hexadiene, (E)- Cs C1
C6H10 1,3-Hexadiene, (Z)- Cs C1
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,2-dimethyl- C1 Cs
C5H7N Cyclobutanecarbonitrile Cs C1
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C4H6O2 2,3-Butanedione C2h C1
C3H6O3 1,3,5-Trioxane C3v C1
C4H7NO Ethoxyacetonitrile Cs C1
C4H8O2 1,3-Dioxane Cs C1
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C5H12O Propane, 2-methoxy-2-methyl- Cs C1
C4H6OS Vinyl sulfoxide Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
C5H12S 1-Propanethiol, 2,2-dimethyl- Cs C1
C3H5Cl3 Propane, 1,2,3-trichloro- Cs C1
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C5H5NO 4(1H)-Pryidinone C2v Cs
C6H5CHCH2 Styrene Cs C1
C8H14 Bicyclo[2.2.2]octane D3h D3
C6H12O2 Hexanoic acid Cs C1
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs