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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/6-31G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-3.1778 |
|
0.0000 |
-3.1778 |
0.0000 |
| Mg2 |
0.0000 |
0.0000 |
-1.1042 |
|
0.0000 |
-1.1042 |
0.0000 |
| Br3 |
0.0000 |
0.0000 |
1.2303 |
|
0.0000 |
1.2303 |
0.0000 |
| H4 |
0.0000 |
1.0199 |
-3.5809 |
|
1.0199 |
-3.5809 |
0.0000 |
| H5 |
0.8832 |
-0.5099 |
-3.5809 |
|
-0.5099 |
-3.5809 |
0.8832 |
| H6 |
-0.8832 |
-0.5099 |
-3.5809 |
|
-0.5099 |
-3.5809 |
-0.8832 |
Atom - Atom Distances (Å)
| |
C1 |
Mg2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
| 2.0736 |
4.4080 |
1.0967 |
1.0967 |
1.0967 |
| Mg2 |
2.0736 |
| 2.3344 |
2.6786 |
2.6786 |
2.6786 |
| Br3 |
4.4080 |
2.3344 |
| 4.9181 |
4.9181 |
4.9181 |
| H4 |
1.0967 |
2.6786 |
4.9181 |
| 1.7665 |
1.7665 |
| H5 |
1.0967 |
2.6786 |
4.9181 |
1.7665 |
| 1.7665 |
| H6 |
1.0967 |
2.6786 |
4.9181 |
1.7665 |
1.7665 |
|
Maximum atom distance is 4.9181Å
between atoms Br3 and H4.
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 |
111.570 |
|
Mg2 |
C1 |
H5 |
111.570 |
|
Mg2 |
C1 |
H6 |
111.570 |
|
H4 |
C1 |
H5 |
107.293 |
|
H4 |
C1 |
H6 |
107.293 |
|
H5 |
C1 |
H6 |
107.293 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.