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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 MgCl2 (Magnesium dichloride)
1Σg D*H
1910171554
InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2 INChIKey=TWRXJAOTZQYOKJ-UHFFFAOYSA-L
BLYP/STO-3G
Point group is D∞h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| Mg1 |
0.0000 |
0.0000 |
0.0000 |
| Cl2 |
0.0000 |
0.0000 |
2.1097 |
| Cl3 |
0.0000 |
0.0000 |
-2.1097 |
Atom - Atom Distances (Å)
| |
Mg1 |
Cl2 |
Cl3 |
| Mg1 |
| 2.1097 |
2.1097 |
| Cl2 |
2.1097 |
| 4.2194 |
| Cl3 |
2.1097 |
4.2194 |
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Maximum atom distance is 4.2194Å
between atoms Cl2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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Cl2 |
Mg1 |
Cl3 |
180.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.