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

B3LYP/TZVP


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.8805 0.0000 0.0000   0.8805 0.0000 0.0000
B2 -0.8805 0.0000 0.0000   -0.8805 0.0000 0.0000
H3 0.0000 0.0000 0.9751   0.0000 0.0000 0.9751
H4 0.0000 0.0000 -0.9751   0.0000 0.0000 -0.9751
H5 1.4580 1.0370 0.0000   1.4580 1.0370 0.0000
H6 1.4580 -1.0370 0.0000   1.4580 -1.0370 0.0000
H7 -1.4580 1.0370 0.0000   -1.4580 1.0370 0.0000
H8 -1.4580 -1.0370 0.0000   -1.4580 -1.0370 0.0000
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6 H7 H8
B1 1.7610 1.3138 1.3138 1.1870 1.1870 2.5581 2.5581
B2 1.7610 1.3138 1.3138 2.5581 2.5581 1.1870 1.1870
H3 1.3138 1.3138 1.9502 2.0377 2.0377 2.0377 2.0377
H4 1.3138 1.3138 1.9502 2.0377 2.0377 2.0377 2.0377
H5 1.1870 2.5581 2.0377 2.0377 2.0740 2.9161 3.5784
H6 1.1870 2.5581 2.0377 2.0377 2.0740 3.5784 2.9161
H7 2.5581 1.1870 2.0377 2.0377 2.9161 3.5784 2.0740
H8 2.5581 1.1870 2.0377 2.0377 3.5784 2.9161 2.0740
Maximum atom distance is 3.5784Å 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 84.164 B1 H4 B2 84.164
H3 B1 H4 95.836 H3 B1 H5 109.031
H3 B1 H6 109.031 H3 B2 H4 95.836
H3 B2 H7 109.031 H3 B2 H8 109.031
H4 B1 H5 109.031 H4 B1 H6 109.031
H4 B2 H7 109.031 H4 B2 H8 109.031
H5 B1 H6 121.771 H7 B2 H8 121.771

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