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

Species with point groups that differ from experiment at B2PLYP=FULLultrafine/6-31G*

  Point group
Species Name Experimental Calculated
HDO Water-d1 Cs C2v
MgOH magnesium hydroxide C∞v Cs
CH3S thiomethoxy C3v C1
C4H6 1-Methylcyclopropene Cs C1
NO3 Nitrogen trioxide D3h C2v
NH2CONH2 Urea Cs C2
C3H5Cl 1-Propene, 3-chloro- Cs C1
C5H8 1,2-Pentadiene Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
CH2CHCONH2 Acrylamide Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H10O Propane, 2-methoxy- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
C(CH3)3SH 2-Propanethiol, 2-methyl- C1 Cs
CH2ClCHCHCH3 2-Butene, 1-chloro- Cs C1
C6H6 2,4-Hexadiyne D3h D3d
C6H8 trans-2,3,4-Hexatriene C2h Cs
C6H8 1,3-Cyclohexadiene C2 C1
C6H10 Bicyclo[3.1.0]hexane Cs C1
C6H12 1-Hexene C1 Cs
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H14 Butane, 2,2-dimethyl- C1 Cs
C6H14 Butane, 2,3-dimethyl- C2 C2h
C4H6N2 1H-Imidazole, 2-methyl- Cs C1
C5H7N Cyclobutanecarbonitrile Cs C1
C2H4N2O2 Oxalamide C1 C2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C4H7NO Ethoxyacetonitrile Cs C1
C3H7ONO Propyl nitrite Cs C1
C5H8O Methyl cyclopropyl ketone Cs C1
C4H8O2 1,3-Dioxane Cs C1
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- C2 C1
C5H5NO 4(1H)-Pryidinone C2v Cs
C5H5NO 4(3H)-Pryidinone Cs C1
C5H5NO 2(3H)-Pyridinone Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs