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Geometry for CH3MgBr (Methyl Magnesium Bromide) 1A1 C3V

1910171554
InChI=1S/CH3.BrH.Mg/h1H3;1H;/q;;+1/p-1 INChIKey=

PBEPBEultrafine/3-21G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -3.2395   0.0000 3.2395 -0.0000
Mg2 0.0000 0.0000 -1.1464   0.0000 1.1464 -0.0000
Br3 0.0000 0.0000 1.2598   0.0000 -1.2598 0.0000
H4 0.0000 1.0332 -3.6335   1.0332 3.6335 -0.0000
H5 0.8948 -0.5166 -3.6335   -0.5166 3.6335 -0.8948
H6 -0.8948 -0.5166 -3.6335   -0.5166 3.6335 0.8948
Atom - Atom Distances (Å)
  C1 Mg2 Br3 H4 H5 H6
C1 2.0931 4.4994 1.1057 1.1057 1.1057
Mg2 2.0931 2.4063 2.6931 2.6931 2.6931
Br3 4.4994 2.4063 5.0012 5.0012 5.0012
H4 1.1057 2.6931 5.0012 1.7895 1.7895
H5 1.1057 2.6931 5.0012 1.7895 1.7895
H6 1.1057 2.6931 5.0012 1.7895 1.7895
Maximum atom distance is 5.0012Å between atoms Br3 and H4.
picture of Methyl Magnesium Bromide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 Mg2 Br3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Mg2 C1 H4 110.873 Mg2 C1 H5 110.873
Mg2 C1 H6 110.873 H4 C1 H5 108.034
H4 C1 H6 108.034 H5 C1 H6 108.034

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.