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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=
B3PW91/6-31G(2df,p)
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
0.4936 |
|
0.0000 |
0.4936 |
0.0000 |
B2 |
0.0000 |
1.2498 |
0.0635 |
|
1.2498 |
0.0635 |
0.0000 |
B3 |
0.0000 |
-1.2498 |
0.0635 |
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-1.2498 |
0.0635 |
0.0000 |
O4 |
0.0000 |
2.4039 |
-0.2865 |
|
2.4039 |
-0.2865 |
0.0000 |
O5 |
0.0000 |
-2.4039 |
-0.2865 |
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-2.4039 |
-0.2865 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
B2 |
B3 |
O4 |
O5 |
O1 |
|
1.3217 |
1.3217 |
2.5273 |
2.5273 |
B2 |
1.3217 |
| 2.4995 |
1.2060 |
3.6704 |
B3 |
1.3217 |
2.4995 |
| 3.6704 |
1.2060 |
O4 |
2.5273 |
1.2060 |
3.6704 |
| 4.8078 |
O5 |
2.5273 |
3.6704 |
1.2060 |
4.8078 |
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Maximum atom distance is 4.8078Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
B2 |
O4 |
177.880 |
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O1 |
B3 |
O5 |
177.880 |
B2 |
O1 |
B3 |
142.022 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.