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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
MP2=FULL/cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.3366 |
|
0.3366 |
0.0000 |
0.0000 |
O2 |
0.0000 |
0.0000 |
1.5301 |
|
1.5301 |
0.0000 |
0.0000 |
Be3 |
0.0000 |
0.0000 |
-1.5015 |
|
-1.5015 |
0.0000 |
0.0000 |
O4 |
0.0000 |
1.1219 |
-0.5159 |
|
-0.5159 |
1.1219 |
0.0000 |
O5 |
0.0000 |
-1.1219 |
-0.5159 |
|
-0.5159 |
-1.1219 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
Be3 |
O4 |
O5 |
C1 |
|
1.1935 |
1.8381 |
1.4090 |
1.4090 |
O2 |
1.1935 |
| 3.0316 |
2.3335 |
2.3335 |
Be3 |
1.8381 |
3.0316 |
|
1.4933 |
1.4933 |
O4 |
1.4090 |
2.3335 |
1.4933 |
| 2.2437 |
O5 |
1.4090 |
2.3335 |
1.4933 |
2.2437 |
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Maximum atom distance is 3.0316Å
between atoms O2 and Be3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
Be3 |
78.531 |
|
C1 |
O5 |
Be3 |
78.531 |
O2 |
C1 |
O4 |
127.232 |
|
O2 |
C1 |
O5 |
127.232 |
O4 |
C1 |
O5 |
105.535 |
|
O4 |
Be3 |
O5 |
97.402 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.