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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=
CCSD(T)=FULL/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 |
-3.1964 |
|
-3.1964 |
0.0000 |
0.0000 |
| Mg2 |
0.0000 |
0.0000 |
-1.1082 |
|
-1.1082 |
0.0000 |
0.0000 |
| Br3 |
0.0000 |
0.0000 |
1.2363 |
|
1.2363 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
1.0230 |
-3.5984 |
|
-3.5984 |
0.8053 |
-0.6309 |
| H5 |
0.8860 |
-0.5115 |
-3.5984 |
|
-3.5984 |
0.1437 |
1.0129 |
| H6 |
-0.8860 |
-0.5115 |
-3.5984 |
|
-3.5984 |
-0.9490 |
-0.3819 |
Atom - Atom Distances (Å)
| |
C1 |
Mg2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
| 2.0882 |
4.4328 |
1.0992 |
1.0992 |
1.0992 |
| Mg2 |
2.0882 |
| 2.3445 |
2.6922 |
2.6922 |
2.6922 |
| Br3 |
4.4328 |
2.3445 |
| 4.9418 |
4.9418 |
4.9418 |
| H4 |
1.0992 |
2.6922 |
4.9418 |
| 1.7719 |
1.7719 |
| H5 |
1.0992 |
2.6922 |
4.9418 |
1.7719 |
| 1.7719 |
| H6 |
1.0992 |
2.6922 |
4.9418 |
1.7719 |
1.7719 |
|
Maximum atom distance is 4.9418Å
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 |
111.452 |
|
Mg2 |
C1 |
H5 |
111.452 |
|
Mg2 |
C1 |
H6 |
111.452 |
|
H4 |
C1 |
H5 |
107.420 |
|
H4 |
C1 |
H6 |
107.420 |
|
H5 |
C1 |
H6 |
107.420 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.