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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=
QCISD/6-31G
Point group is D∞h
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.0000 |
0.0000 |
0.7668 |
B2 |
0.0000 |
0.0000 |
-0.7668 |
H3 |
0.0000 |
0.0000 |
1.9563 |
H4 |
0.0000 |
0.0000 |
-1.9563 |
Atom - Atom Distances (Å)
|
B1 |
B2 |
H3 |
H4 |
B1 |
|
1.5336 |
1.1895 |
2.7231 |
B2 |
1.5336 |
| 2.7231 |
1.1895 |
H3 |
1.1895 |
2.7231 |
| 3.9127 |
H4 |
2.7231 |
1.1895 |
3.9127 |
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Maximum atom distance is 3.9127Å
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 |
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.