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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=
B3LYP/CEP-121G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-3.2439 |
|
0.0000 |
3.2439 |
-0.0000 |
| Mg2 |
0.0000 |
0.0000 |
-1.1648 |
|
0.0000 |
1.1648 |
-0.0000 |
| Br3 |
0.0000 |
0.0000 |
1.2677 |
|
0.0000 |
-1.2677 |
0.0000 |
| H4 |
0.0000 |
1.0258 |
-3.6433 |
|
1.0258 |
3.6433 |
-0.0000 |
| H5 |
0.8884 |
-0.5129 |
-3.6433 |
|
-0.5129 |
3.6433 |
-0.8884 |
| H6 |
-0.8884 |
-0.5129 |
-3.6433 |
|
-0.5129 |
3.6433 |
0.8884 |
Atom - Atom Distances (Å)
| |
C1 |
Mg2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
| 2.0790 |
4.5116 |
1.1008 |
1.1008 |
1.1008 |
| Mg2 |
2.0790 |
| 2.4326 |
2.6824 |
2.6824 |
2.6824 |
| Br3 |
4.5116 |
2.4326 |
| 5.0171 |
5.0171 |
5.0171 |
| H4 |
1.1008 |
2.6824 |
5.0171 |
| 1.7767 |
1.7767 |
| H5 |
1.1008 |
2.6824 |
5.0171 |
1.7767 |
| 1.7767 |
| H6 |
1.1008 |
2.6824 |
5.0171 |
1.7767 |
1.7767 |
|
Maximum atom distance is 5.0171Å
between atoms Br3 and H5.
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 |
111.278 |
|
Mg2 |
C1 |
H5 |
111.278 |
|
Mg2 |
C1 |
H6 |
111.278 |
|
H4 |
C1 |
H5 |
107.606 |
|
H4 |
C1 |
H6 |
107.606 |
|
H5 |
C1 |
H6 |
107.606 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.