|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3MgBr (Methyl Magnesium Bromide)
1A1 C3V
1910171554
InChI=1S/CH3.BrH.Mg/h1H3;1H;/q;;+1/p-1 INChIKey=
wB97X-D/CEP-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 |
-3.2491 |
|
-3.2491 |
0.0000 |
0.0000 |
Mg2 |
0.0000 |
0.0000 |
-1.1549 |
|
-1.1549 |
0.0000 |
0.0000 |
Br3 |
0.0000 |
0.0000 |
1.2654 |
|
1.2654 |
0.0000 |
0.0000 |
H4 |
0.0000 |
1.0315 |
-3.6452 |
|
-3.6452 |
1.0123 |
-0.1983 |
H5 |
0.8933 |
-0.5158 |
-3.6452 |
|
-3.6452 |
-0.3344 |
0.9758 |
H6 |
-0.8933 |
-0.5158 |
-3.6452 |
|
-3.6452 |
-0.6779 |
-0.7775 |
Atom - Atom Distances (Å)
|
C1 |
Mg2 |
Br3 |
H4 |
H5 |
H6 |
C1 |
| 2.0943 |
4.5145 |
1.1050 |
1.1050 |
1.1050 |
Mg2 |
2.0943 |
| 2.4203 |
2.6956 |
2.6956 |
2.6956 |
Br3 |
4.5145 |
2.4203 |
| 5.0178 |
5.0178 |
5.0178 |
H4 |
1.1050 |
2.6956 |
5.0178 |
| 1.7867 |
1.7867 |
H5 |
1.1050 |
2.6956 |
5.0178 |
1.7867 |
| 1.7867 |
H6 |
1.1050 |
2.6956 |
5.0178 |
1.7867 |
1.7867 |
|
Maximum atom distance is 5.0178Å
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 |
111.006 |
|
Mg2 |
C1 |
H5 |
111.006 |
Mg2 |
C1 |
H6 |
111.006 |
|
H4 |
C1 |
H5 |
107.894 |
H4 |
C1 |
H6 |
107.894 |
|
H5 |
C1 |
H6 |
107.894 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.