|
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=
B3LYPultrafine/aug-cc-pVDZ
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Be1 |
0.0000 |
0.0000 |
0.0200 |
|
0.0000 |
0.0000 |
0.0200 |
O2 |
0.0000 |
1.4374 |
-0.0548 |
|
1.4367 |
0.0435 |
-0.0548 |
O3 |
0.0000 |
-1.4374 |
-0.0548 |
|
-1.4367 |
-0.0435 |
-0.0548 |
H4 |
0.5544 |
2.0716 |
0.3988 |
|
2.0538 |
0.6169 |
0.3988 |
H5 |
-0.5544 |
-2.0716 |
0.3988 |
|
-2.0538 |
-0.6169 |
0.3988 |
Atom - Atom Distances (Å)
|
Be1 |
O2 |
O3 |
H4 |
H5 |
Be1 |
|
1.4393 |
1.4393 |
2.1777 |
2.1777 |
O2 |
1.4393 |
| 2.8747 |
0.9568 |
3.5813 |
O3 |
1.4393 |
2.8747 |
| 3.5813 |
0.9568 |
H4 |
2.1777 |
0.9568 |
3.5813 |
| 4.2890 |
H5 |
2.1777 |
3.5813 |
0.9568 |
4.2890 |
|
Maximum atom distance is 4.2890Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Be1 |
O3 |
174.040 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be1 |
O2 |
H4 |
129.593 |
|
Be1 |
O3 |
H5 |
129.593 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.