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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)/TZVP
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-3.2210 |
|
-3.2210 |
0.0000 |
0.0000 |
Mg2 |
0.0000 |
0.0000 |
-1.1287 |
|
-1.1287 |
0.0000 |
0.0000 |
Br3 |
0.0000 |
0.0000 |
1.2502 |
|
1.2502 |
0.0000 |
0.0000 |
H4 |
0.0000 |
1.0153 |
-3.6288 |
|
-3.6288 |
0.8745 |
-0.5159 |
H5 |
0.8793 |
-0.5077 |
-3.6288 |
|
-3.6288 |
0.0095 |
1.0153 |
H6 |
-0.8793 |
-0.5077 |
-3.6288 |
|
-3.6288 |
-0.8840 |
-0.4994 |
Atom - Atom Distances (Å)
|
C1 |
Mg2 |
Br3 |
H4 |
H5 |
H6 |
C1 |
| 2.0924 |
4.4712 |
1.0941 |
1.0941 |
1.0941 |
Mg2 |
2.0924 |
| 2.3789 |
2.6985 |
2.6985 |
2.6985 |
Br3 |
4.4712 |
2.3789 |
| 4.9835 |
4.9835 |
4.9835 |
H4 |
1.0941 |
2.6985 |
4.9835 |
| 1.7586 |
1.7586 |
H5 |
1.0941 |
2.6985 |
4.9835 |
1.7586 |
| 1.7586 |
H6 |
1.0941 |
2.6985 |
4.9835 |
1.7586 |
1.7586 |
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Maximum atom distance is 4.9835Å
between atoms Br3 and H5.
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 |
111.883 |
|
Mg2 |
C1 |
H5 |
111.883 |
Mg2 |
C1 |
H6 |
111.883 |
|
H4 |
C1 |
H5 |
106.956 |
H4 |
C1 |
H6 |
106.956 |
|
H5 |
C1 |
H6 |
106.956 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.