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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 B2O3 (diboron trioxide)
1A1 C2V
1910171554
InChI=1S/B2O3/c3-1-5-2-4 INChIKey=
HSEh1PBE/aug-cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
0.4982 |
|
0.0000 |
0.4982 |
0.0000 |
B2 |
0.0000 |
1.2492 |
0.0636 |
|
1.2492 |
0.0636 |
0.0000 |
B3 |
0.0000 |
-1.2492 |
0.0636 |
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-1.2492 |
0.0636 |
0.0000 |
O4 |
0.0000 |
2.4021 |
-0.2889 |
|
2.4021 |
-0.2889 |
0.0000 |
O5 |
0.0000 |
-2.4021 |
-0.2889 |
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-2.4021 |
-0.2889 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
B2 |
B3 |
O4 |
O5 |
O1 |
|
1.3227 |
1.3227 |
2.5277 |
2.5277 |
B2 |
1.3227 |
| 2.4984 |
1.2055 |
3.6682 |
B3 |
1.3227 |
2.4984 |
| 3.6682 |
1.2055 |
O4 |
2.5277 |
1.2055 |
3.6682 |
| 4.8041 |
O5 |
2.5277 |
3.6682 |
1.2055 |
4.8041 |
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Maximum atom distance is 4.8041Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
B2 |
O4 |
177.813 |
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O1 |
B3 |
O5 |
177.813 |
B2 |
O1 |
B3 |
141.629 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.