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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)
1ΣG D*H
1910171554
InChI=1S/B2O3/c3-1-5-2-4 INChIKey=
B3LYP/6-31G
Point group is D∞h
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.0000 |
0.0000 |
0.0000 |
B2 |
0.0000 |
0.0000 |
1.3150 |
B3 |
0.0000 |
0.0000 |
-1.3150 |
O4 |
0.0000 |
0.0000 |
2.5391 |
O5 |
0.0000 |
0.0000 |
-2.5391 |
Atom - Atom Distances (Å)
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O1 |
B2 |
B3 |
O4 |
O5 |
O1 |
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1.3150 |
1.3150 |
2.5391 |
2.5391 |
B2 |
1.3150 |
| 2.6300 |
1.2242 |
3.8541 |
B3 |
1.3150 |
2.6300 |
| 3.8541 |
1.2242 |
O4 |
2.5391 |
1.2242 |
3.8541 |
| 5.0783 |
O5 |
2.5391 |
3.8541 |
1.2242 |
5.0783 |
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Maximum atom distance is 5.0783Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
O1 |
B2 |
O4 |
180.000 |
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O1 |
B3 |
O5 |
180.000 |
B2 |
O1 |
B3 |
180.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.