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 B2H6 (Diborane) 1Ag D2H

1910171554
InChI=1S/B2H6/c1-3-2-4-1/h1-2H2 INChIKey=KLDBIFITUCWVCC-UHFFFAOYSA-N

HSEh1PBE/STO-3G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.8946 0.0000 0.0000   0.8946 0.0000 0.0000
B2 -0.8946 0.0000 0.0000   -0.8946 0.0000 0.0000
H3 0.0000 0.0000 0.9918   0.0000 0.0000 0.9918
H4 0.0000 0.0000 -0.9918   0.0000 0.0000 -0.9918
H5 1.4561 1.0212 0.0000   1.4561 1.0212 0.0000
H6 1.4561 -1.0212 0.0000   1.4561 -1.0212 0.0000
H7 -1.4561 1.0212 0.0000   -1.4561 1.0212 0.0000
H8 -1.4561 -1.0212 0.0000   -1.4561 -1.0212 0.0000
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6 H7 H8
B1 1.7892 1.3356 1.3356 1.1654 1.1654 2.5630 2.5630
B2 1.7892 1.3356 1.3356 2.5630 2.5630 1.1654 1.1654
H3 1.3356 1.3356 1.9835 2.0364 2.0364 2.0364 2.0364
H4 1.3356 1.3356 1.9835 2.0364 2.0364 2.0364 2.0364
H5 1.1654 2.5630 2.0364 2.0364 2.0424 2.9123 3.5571
H6 1.1654 2.5630 2.0364 2.0364 2.0424 3.5571 2.9123
H7 2.5630 1.1654 2.0364 2.0364 2.9123 3.5571 2.0424
H8 2.5630 1.1654 2.0364 2.0364 3.5571 2.9123 2.0424
Maximum atom distance is 3.5571Å between atoms H5 and H8.
picture of Diborane
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 H3 B2 84.103 B1 H4 B2 84.103
H3 B1 H4 95.897 H3 B1 H5 108.828
H3 B1 H6 108.828 H3 B2 H4 95.897
H3 B2 H7 108.828 H3 B2 H8 108.828
H4 B1 H5 108.828 H4 B1 H6 108.828
H4 B2 H7 108.828 H4 B2 H8 108.828
H5 B1 H6 122.391 H7 B2 H8 122.391

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