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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 MgCO3 (Magnesium Carbonate)
1A1 C2V
1910171554
InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2 INChIKey=ZLNQQNXFFQJAID-UHFFFAOYSA-L
MP2=FULL/6-31G(2df,p)
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-0.6977 |
|
-0.6977 |
0.0000 |
0.0000 |
O2 |
0.0000 |
0.0000 |
-1.8970 |
|
-1.8970 |
0.0000 |
0.0000 |
Mg3 |
0.0000 |
0.0000 |
1.5213 |
|
1.5213 |
0.0000 |
0.0000 |
O4 |
0.0000 |
1.1410 |
0.0692 |
|
0.0692 |
1.1410 |
0.0000 |
O5 |
0.0000 |
-1.1410 |
0.0692 |
|
0.0692 |
-1.1410 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
Mg3 |
O4 |
O5 |
C1 |
|
1.1994 |
2.2189 |
1.3748 |
1.3748 |
O2 |
1.1994 |
| 3.4183 |
2.2733 |
2.2733 |
Mg3 |
2.2189 |
3.4183 |
| 1.8468 |
1.8468 |
O4 |
1.3748 |
2.2733 |
1.8468 |
| 2.2821 |
O5 |
1.3748 |
2.2733 |
1.8468 |
2.2821 |
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Maximum atom distance is 3.4183Å
between atoms O2 and Mg3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
Mg3 |
85.743 |
|
C1 |
O5 |
Mg3 |
85.743 |
O2 |
C1 |
O4 |
123.903 |
|
O2 |
C1 |
O5 |
123.903 |
O4 |
C1 |
O5 |
112.194 |
|
O4 |
Mg3 |
O5 |
76.320 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.