|
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 BeOH (beryllium monohydroxide)
2A' CS
1910171554
InChI=1S/Be.H2O/h;1H2/q+1;/p-1 INChIKey=XTIMETPJOMYPHC-UHFFFAOYSA-M
MP3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0504 |
-0.3798 |
0.0000 |
|
-0.3823 |
0.0259 |
0.0000 |
| Be2 |
0.0504 |
1.0292 |
0.0000 |
|
1.0239 |
0.1163 |
0.0000 |
| H3 |
-0.6047 |
-1.0780 |
0.0000 |
|
-1.0370 |
-0.6726 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
Be2 |
H3 |
| O1 |
|
1.4091 |
0.9574 |
| Be2 |
1.4091 |
| 2.2067 |
| H3 |
0.9574 |
2.2067 |
|
Maximum atom distance is 2.2067Å
between atoms Be2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Be2 |
O1 |
H3 |
136.826 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.