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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
B3PW91/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 |
0.3340 |
|
0.3340 |
0.0000 |
0.0000 |
O2 |
0.0000 |
0.0000 |
1.5170 |
|
1.5170 |
0.0000 |
0.0000 |
Be3 |
0.0000 |
0.0000 |
-1.4814 |
|
-1.4814 |
0.0000 |
0.0000 |
O4 |
0.0000 |
1.1028 |
-0.5134 |
|
-0.5134 |
1.1028 |
0.0000 |
O5 |
0.0000 |
-1.1028 |
-0.5134 |
|
-0.5134 |
-1.1028 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
Be3 |
O4 |
O5 |
C1 |
|
1.1830 |
1.8154 |
1.3908 |
1.3908 |
O2 |
1.1830 |
| 2.9985 |
2.3106 |
2.3106 |
Be3 |
1.8154 |
2.9985 |
|
1.4674 |
1.4674 |
O4 |
1.3908 |
2.3106 |
1.4674 |
| 2.2056 |
O5 |
1.3908 |
2.3106 |
1.4674 |
2.2056 |
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Maximum atom distance is 2.9985Å
between atoms O2 and Be3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
Be3 |
78.817 |
|
C1 |
O5 |
Be3 |
78.817 |
O2 |
C1 |
O4 |
127.540 |
|
O2 |
C1 |
O5 |
127.540 |
O4 |
C1 |
O5 |
104.921 |
|
O4 |
Be3 |
O5 |
97.446 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.