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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=
B2PLYP/STO-3G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-3.0151 |
|
-3.0151 |
0.0000 |
0.0000 |
Mg2 |
0.0000 |
0.0000 |
-1.0482 |
|
-1.0482 |
0.0000 |
0.0000 |
Br3 |
0.0000 |
0.0000 |
1.1708 |
|
1.1708 |
0.0000 |
0.0000 |
H4 |
0.0000 |
1.0148 |
-3.4362 |
|
-3.4362 |
0.7476 |
0.6862 |
H5 |
0.8788 |
-0.5074 |
-3.4362 |
|
-3.4362 |
-0.9680 |
0.3044 |
H6 |
-0.8788 |
-0.5074 |
-3.4362 |
|
-3.4362 |
0.2204 |
-0.9905 |
Atom - Atom Distances (Å)
|
C1 |
Mg2 |
Br3 |
H4 |
H5 |
H6 |
C1 |
| 1.9669 |
4.1859 |
1.0987 |
1.0987 |
1.0987 |
Mg2 |
1.9669 |
| 2.2190 |
2.5946 |
2.5946 |
2.5946 |
Br3 |
4.1859 |
2.2190 |
| 4.7174 |
4.7174 |
4.7174 |
H4 |
1.0987 |
2.5946 |
4.7174 |
| 1.7576 |
1.7576 |
H5 |
1.0987 |
2.5946 |
4.7174 |
1.7576 |
| 1.7576 |
H6 |
1.0987 |
2.5946 |
4.7174 |
1.7576 |
1.7576 |
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Maximum atom distance is 4.7174Å
between atoms Br3 and H4.
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 |
112.535 |
|
Mg2 |
C1 |
H5 |
112.535 |
Mg2 |
C1 |
H6 |
112.535 |
|
H4 |
C1 |
H5 |
106.241 |
H4 |
C1 |
H6 |
106.241 |
|
H5 |
C1 |
H6 |
106.241 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.