return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for HBBH (Diborane(2)) 3ΣG D*H

1910171554
InChI=1S/B2H2/c1-2/h1-2H INChIKey=

G3
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
B1 0.0000 0.0000 0.7530
B2 0.0000 0.0000 -0.7530
H3 0.0000 0.0000 1.9298
H4 0.0000 0.0000 -1.9298
Atom - Atom Distances (Å)
  B1 B2 H3 H4
B1 1.5060 1.1768 2.6829
B2 1.5060 2.6829 1.1768
H3 1.1768 2.6829 3.8597
H4 2.6829 1.1768 3.8597
Maximum atom distance is 3.8597Å between atoms H3 and H4.
picture of Diborane(2)
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 B2 B1 H3 180.000

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.