return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B1B95/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3591   0.3591 0.0000 0.0000
O2 0.0000 0.0000 1.5603   1.5603 0.0000 0.0000
Be3 0.0000 0.0000 -1.5468   -1.5468 0.0000 0.0000
O4 0.0000 1.1222 -0.5281   -0.5281 1.1222 0.0000
O5 0.0000 -1.1222 -0.5281   -0.5281 -1.1222 0.0000
Atom - Atom Distances (Å)
  C1 O2 Be3 O4 O5
C1 1.2013 1.9059 1.4305 1.4305
O2 1.2013 3.1071 2.3708 2.3708
Be3 1.9059 3.1071 1.5156 1.5156
O4 1.4305 2.3708 1.5156 2.2444
O5 1.4305 2.3708 1.5156 2.2444
Maximum atom distance is 3.1071Å between atoms O2 and Be3.
picture of Beryllium Carbonate
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 Be3 80.562 C1 O5 Be3 80.562
O2 C1 O4 128.328 O2 C1 O5 128.328
O4 C1 O5 103.344 O4 Be3 O5 95.533

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.