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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=

CCSD(T)/TZVP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -3.2210   -3.2210 0.0000 0.0000
Mg2 0.0000 0.0000 -1.1287   -1.1287 0.0000 0.0000
Br3 0.0000 0.0000 1.2502   1.2502 0.0000 0.0000
H4 0.0000 1.0153 -3.6288   -3.6288 0.8745 -0.5159
H5 0.8793 -0.5077 -3.6288   -3.6288 0.0095 1.0153
H6 -0.8793 -0.5077 -3.6288   -3.6288 -0.8840 -0.4994
Atom - Atom Distances (Å)
  C1 Mg2 Br3 H4 H5 H6
C1 2.0924 4.4712 1.0941 1.0941 1.0941
Mg2 2.0924 2.3789 2.6985 2.6985 2.6985
Br3 4.4712 2.3789 4.9835 4.9835 4.9835
H4 1.0941 2.6985 4.9835 1.7586 1.7586
H5 1.0941 2.6985 4.9835 1.7586 1.7586
H6 1.0941 2.6985 4.9835 1.7586 1.7586
Maximum atom distance is 4.9835Å between atoms Br3 and H5.
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 111.883 Mg2 C1 H5 111.883
Mg2 C1 H6 111.883 H4 C1 H5 106.956
H4 C1 H6 106.956 H5 C1 H6 106.956

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