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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 HBBH (Diborane(2))
3ΣG D*H
1910171554
InChI=1S/B2H2/c1-2/h1-2H INChIKey=
HF/STO-3G
Point group is D∞h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| B1 |
0.0000 |
0.0000 |
0.7148 |
| B2 |
0.0000 |
0.0000 |
-0.7148 |
| H3 |
0.0000 |
0.0000 |
1.8626 |
| H4 |
0.0000 |
0.0000 |
-1.8626 |
Atom - Atom Distances (Å)
| |
B1 |
B2 |
H3 |
H4 |
| B1 |
|
1.4296 |
1.1478 |
2.5774 |
| B2 |
1.4296 |
| 2.5774 |
1.1478 |
| H3 |
1.1478 |
2.5774 |
| 3.7252 |
| H4 |
2.5774 |
1.1478 |
3.7252 |
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Maximum atom distance is 3.7252Å
between atoms H3 and H4.
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 |
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B1 |
B2 |
H4 |
180.000 |
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B2 |
B1 |
H3 |
180.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.