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

HF/LANL2DZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.9154 0.0000 0.0000   0.9154 0.0000 0.0000
B2 -0.9154 0.0000 0.0000   -0.9154 0.0000 0.0000
H3 0.0000 0.0000 0.9789   0.0000 0.0000 0.9789
H4 0.0000 0.0000 -0.9789   0.0000 0.0000 -0.9789
H5 1.4796 1.0394 0.0000   1.4796 1.0394 0.0000
H6 1.4796 -1.0394 0.0000   1.4796 -1.0394 0.0000
H7 -1.4796 1.0394 0.0000   -1.4796 1.0394 0.0000
H8 -1.4796 -1.0394 0.0000   -1.4796 -1.0394 0.0000
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6 H7 H8
B1 1.8309 1.3403 1.3403 1.1826 1.1826 2.6109 2.6109
B2 1.8309 1.3403 1.3403 2.6109 2.6109 1.1826 1.1826
H3 1.3403 1.3403 1.9579 2.0562 2.0562 2.0562 2.0562
H4 1.3403 1.3403 1.9579 2.0562 2.0562 2.0562 2.0562
H5 1.1826 2.6109 2.0562 2.0562 2.0788 2.9593 3.6164
H6 1.1826 2.6109 2.0562 2.0562 2.0788 3.6164 2.9593
H7 2.6109 1.1826 2.0562 2.0562 2.9593 3.6164 2.0788
H8 2.6109 1.1826 2.0562 2.0562 3.6164 2.9593 2.0788
Maximum atom distance is 3.6164Å 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 86.160 B1 H4 B2 86.160
H3 B1 H4 93.840 H3 B1 H5 109.017
H3 B1 H6 109.017 H3 B2 H4 93.840
H3 B2 H7 109.017 H3 B2 H8 109.017
H4 B1 H5 109.017 H4 B1 H6 109.017
H4 B2 H7 109.017 H4 B2 H8 109.017
H5 B1 H6 123.013 H7 B2 H8 123.013

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