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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 BeOH (beryllium monohydroxide)
2A' CS
1910171554
InChI=1S/Be.H2O/h;1H2/q+1;/p-1 INChIKey=XTIMETPJOMYPHC-UHFFFAOYSA-M
HF/6-311+G(3df,2p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0452 |
-0.3720 |
0.0000 |
|
-0.3739 |
0.0245 |
0.0000 |
Be2 |
0.0452 |
1.0176 |
0.0000 |
|
1.0135 |
0.1017 |
0.0000 |
H3 |
-0.5427 |
-1.0947 |
0.0000 |
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-1.0629 |
-0.6027 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 |
|
1.3896 |
0.9317 |
Be2 |
1.3896 |
| 2.1926 |
H3 |
0.9317 |
2.1926 |
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Maximum atom distance is 2.1926Å
between atoms Be2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Be2 |
O1 |
H3 |
140.871 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.