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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 BeCO3 (Beryllium Carbonate)
1A1 C2V
1910171554
InChI=1S/CH2O3.Be/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2 INChIKey=ZBUQRSWEONVBES-UHFFFAOYSA-L
B3LYPultrafine/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3380 |
|
0.3380 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.5212 |
|
1.5212 |
0.0000 |
0.0000 |
| Be3 |
0.0000 |
0.0000 |
-1.4830 |
|
-1.4830 |
0.0000 |
0.0000 |
| O4 |
0.0000 |
1.1054 |
-0.5166 |
|
-0.5166 |
1.1054 |
0.0000 |
| O5 |
0.0000 |
-1.1054 |
-0.5166 |
|
-0.5166 |
-1.1054 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
Be3 |
O4 |
O5 |
| C1 |
|
1.1832 |
1.8210 |
1.3972 |
1.3972 |
| O2 |
1.1832 |
| 3.0042 |
2.3183 |
2.3183 |
| Be3 |
1.8210 |
3.0042 |
|
1.4682 |
1.4682 |
| O4 |
1.3972 |
2.3183 |
1.4682 |
| 2.2108 |
| O5 |
1.3972 |
2.3183 |
1.4682 |
2.2108 |
|
Maximum atom distance is 3.0042Å
between atoms O2 and Be3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
Be3 |
78.869 |
|
C1 |
O5 |
Be3 |
78.869 |
|
O2 |
C1 |
O4 |
127.708 |
|
O2 |
C1 |
O5 |
127.708 |
|
O4 |
C1 |
O5 |
104.584 |
|
O4 |
Be3 |
O5 |
97.677 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.