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

Species with point groups that differ from experiment at B3LYPultrafine/cc-pVTZ

  Point group
Species Name Experimental Calculated
CH3S thiomethoxy C3v C1
C4H6 1-Methylcyclopropene Cs C1
NO3 Nitrogen trioxide D3h C2v
NH2CONH2 Urea Cs C2
SeO3 selenium trioxide C3v D3h
C5H8 1,2-Pentadiene Cs C1
C5H10 1-Butene, 2-methyl- Cs C1
CH2CHCONH2 Acrylamide Cs C1
C2H6N2O Urea, methyl- Cs C1
C4H8S Thiophene, tetrahydro- C2 C1
C(CH3)3SH 2-Propanethiol, 2-methyl- C1 Cs
CH2ClCHCHCH3 2-Butene, 1-chloro- Cs C1
CBr2F2 Methane, dibromodifluoro- C2v Cs
C6H6 2,4-Hexadiyne D3h D3d
C6H12 2-Butene, 2,3-dimethyl- D2h D2
C6H14 Butane, 2,3-dimethyl- C2 C2h
C2H5NO3 Nitric acid, ethyl ester C1 Cs
C5H8O Methyl cyclopropyl ketone Cs C1
C6H5CH2CH3 Ethylbenzene C1 Cs
C4F4 tetrafluorcyclobutadiene C2h D4h
CH3COC6H5 acetophenone C1 Cs