|
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 Be(OH)2 (Beryllium hydroxide)
1A C2
1910171554
InChI=1S/Be.2H2O/h;2*1H2/q+2;;/p-2 INChIKey=
MP3=FULL/6-311G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Be1 |
0.0000 |
0.0000 |
-0.0376 |
|
0.0000 |
0.0000 |
-0.0376 |
| O2 |
0.0000 |
1.4257 |
-0.0569 |
|
1.4250 |
0.0442 |
-0.0569 |
| O3 |
0.0000 |
-1.4257 |
-0.0569 |
|
-1.4250 |
-0.0442 |
-0.0569 |
| H4 |
0.5259 |
1.9542 |
0.5301 |
|
1.9369 |
0.5862 |
0.5301 |
| H5 |
-0.5259 |
-1.9542 |
0.5301 |
|
-1.9369 |
-0.5862 |
0.5301 |
Atom - Atom Distances (Å)
| |
Be1 |
O2 |
O3 |
H4 |
H5 |
| Be1 |
|
1.4258 |
1.4258 |
2.1018 |
2.1018 |
| O2 |
1.4258 |
| 2.8514 |
0.9488 |
3.4706 |
| O3 |
1.4258 |
2.8514 |
| 3.4706 |
0.9488 |
| H4 |
2.1018 |
0.9488 |
3.4706 |
| 4.0474 |
| H5 |
2.1018 |
3.4706 |
0.9488 |
4.0474 |
|
Maximum atom distance is 4.0474Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
Be1 |
O3 |
178.452 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Be1 |
O2 |
H4 |
123.269 |
|
Be1 |
O3 |
H5 |
123.269 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.