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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
HF/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 |
0.3320 |
|
0.3320 |
0.0000 |
0.0000 |
O2 |
0.0000 |
0.0000 |
1.4966 |
|
1.4966 |
0.0000 |
0.0000 |
Be3 |
0.0000 |
0.0000 |
-1.4816 |
|
-1.4816 |
0.0000 |
0.0000 |
O4 |
0.0000 |
1.0729 |
-0.5024 |
|
-0.5024 |
1.0729 |
0.0000 |
O5 |
0.0000 |
-1.0729 |
-0.5024 |
|
-0.5024 |
-1.0729 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
Be3 |
O4 |
O5 |
C1 |
|
1.1647 |
1.8136 |
1.3591 |
1.3591 |
O2 |
1.1647 |
| 2.9782 |
2.2688 |
2.2688 |
Be3 |
1.8136 |
2.9782 |
|
1.4525 |
1.4525 |
O4 |
1.3591 |
2.2688 |
1.4525 |
| 2.1458 |
O5 |
1.3591 |
2.2688 |
1.4525 |
2.1458 |
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Maximum atom distance is 2.9782Å
between atoms O2 and Be3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
Be3 |
80.258 |
|
C1 |
O5 |
Be3 |
80.258 |
O2 |
C1 |
O4 |
127.872 |
|
O2 |
C1 |
O5 |
127.872 |
O4 |
C1 |
O5 |
104.255 |
|
O4 |
Be3 |
O5 |
95.228 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.