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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
PBEPBE/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 |
-0.6998 |
|
-0.6998 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
-1.9114 |
|
-1.9114 |
0.0000 |
0.0000 |
| Mg3 |
0.0000 |
0.0000 |
1.5301 |
|
1.5301 |
0.0000 |
0.0000 |
| O4 |
0.0000 |
1.1561 |
0.0706 |
|
0.0706 |
1.1561 |
0.0000 |
| O5 |
0.0000 |
-1.1561 |
0.0706 |
|
0.0706 |
-1.1561 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
Mg3 |
O4 |
O5 |
| C1 |
|
1.2115 |
2.2299 |
1.3893 |
1.3893 |
| O2 |
1.2115 |
| 3.4414 |
2.2945 |
2.2945 |
| Mg3 |
2.2299 |
3.4414 |
| 1.8619 |
1.8619 |
| O4 |
1.3893 |
2.2945 |
1.8619 |
| 2.3121 |
| O5 |
1.3893 |
2.2945 |
1.8619 |
2.3121 |
|
Maximum atom distance is 3.4414Å
between atoms O2 and Mg3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
Mg3 |
85.296 |
|
C1 |
O5 |
Mg3 |
85.296 |
|
O2 |
C1 |
O4 |
123.679 |
|
O2 |
C1 |
O5 |
123.679 |
|
O4 |
C1 |
O5 |
112.642 |
|
O4 |
Mg3 |
O5 |
76.765 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.