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Species with point groups that differ from experiment at B1B95/CEP-31G

  Point group
Species Name Experimental Calculated
HD Deuterium hydride C∞v D∞h
HDO Water-d1 Cs C2v
BeOH beryllium hydroxide Cs C∞v
H2OH2O water dimer Cs Ci
H2OH2O water dimer Cs Ci
CH3SiH3 methyl silane C3v C3
HCCO ketenyl radical C∞v Cs
CaF2 Calcium difluoride C2v D∞h
ONNO NO dimer C2h C2v
CH3OCHO methyl formate Cs C1
HCOOHH2O Formic acid water dimer C1 Cs
AlF3 Aluminum trifluoride D3h C2v
C3H5Cl 1-Propene, 3-chloro- Cs C1
C5H8 1,2-Pentadiene C1 Cs
C(NH2)H2CH2CH2CH3 1-Butanamine C1 Cs
C4H6O Cyclobutanone C2v Cs
C6H6 2,4-Hexadiyne D3h D3d
C6H10 2-Hexyne Cs C1
C6H12 Cyclohexane D3d S6
C6H14 Butane, 2,2-dimethyl- C1 Cs
C2H4N4 1H-Tetrazole, 1-methyl- Cs C1
HCONH2CN2H4 formamide aminomethanimine dimer Cs C1
C5H10S 3-Ethylthio-1-propene Cs C1
C5H12S Propane, 2-methyl-2-(methylthio)- Cs C1
C6H5CH3 toluene Cs C1
C5H5NO 3(2H)-Pyridinone Cs C1
C6H5Br bromobenzene C2v Cs
C6H5CH2CH3 Ethylbenzene Cs C1