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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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=
PBE1PBE/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 |
-3.1997 |
|
-3.1997 |
0.0000 |
0.0000 |
Mg2 |
0.0000 |
0.0000 |
-1.1233 |
|
-1.1233 |
0.0000 |
0.0000 |
Br3 |
0.0000 |
0.0000 |
1.2422 |
|
1.2422 |
0.0000 |
0.0000 |
H4 |
0.0000 |
1.0178 |
-3.6001 |
|
-3.6001 |
0.3574 |
0.9530 |
H5 |
0.8814 |
-0.5089 |
-3.6001 |
|
-3.6001 |
0.6466 |
-0.7860 |
H6 |
-0.8814 |
-0.5089 |
-3.6001 |
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-3.6001 |
-1.0040 |
-0.1670 |
Atom - Atom Distances (Å)
|
C1 |
Mg2 |
Br3 |
H4 |
H5 |
H6 |
C1 |
| 2.0765 |
4.4420 |
1.0937 |
1.0937 |
1.0937 |
Mg2 |
2.0765 |
| 2.3655 |
2.6777 |
2.6777 |
2.6777 |
Br3 |
4.4420 |
2.3655 |
| 4.9481 |
4.9481 |
4.9481 |
H4 |
1.0937 |
2.6777 |
4.9481 |
| 1.7629 |
1.7629 |
H5 |
1.0937 |
2.6777 |
4.9481 |
1.7629 |
| 1.7629 |
H6 |
1.0937 |
2.6777 |
4.9481 |
1.7629 |
1.7629 |
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Maximum atom distance is 4.9481Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
Mg2 |
Br3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Mg2 |
C1 |
H4 |
111.471 |
|
Mg2 |
C1 |
H5 |
111.471 |
Mg2 |
C1 |
H6 |
111.471 |
|
H4 |
C1 |
H5 |
107.400 |
H4 |
C1 |
H6 |
107.400 |
|
H5 |
C1 |
H6 |
107.400 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.