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

MP3/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.8762 0.0000 0.0000   0.8762 0.0000 0.0000
B2 -0.8762 0.0000 0.0000   -0.8762 0.0000 0.0000
H3 0.0000 0.0000 0.9770   0.0000 0.0000 0.9770
H4 0.0000 0.0000 -0.9770   0.0000 0.0000 -0.9770
H5 1.4578 1.0401 0.0000   1.4578 1.0401 0.0000
H6 1.4578 -1.0401 0.0000   1.4578 -1.0401 0.0000
H7 -1.4578 1.0401 0.0000   -1.4578 1.0401 0.0000
H8 -1.4578 -1.0401 0.0000   -1.4578 -1.0401 0.0000
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6 H7 H8
B1 1.7524 1.3123 1.3123 1.1916 1.1916 2.5553 2.5553
B2 1.7524 1.3123 1.3123 2.5553 2.5553 1.1916 1.1916
H3 1.3123 1.3123 1.9540 2.0400 2.0400 2.0400 2.0400
H4 1.3123 1.3123 1.9540 2.0400 2.0400 2.0400 2.0400
H5 1.1916 2.5553 2.0400 2.0400 2.0801 2.9157 3.5816
H6 1.1916 2.5553 2.0400 2.0400 2.0801 3.5816 2.9157
H7 2.5553 1.1916 2.0400 2.0400 2.9157 3.5816 2.0801
H8 2.5553 1.1916 2.0400 2.0400 3.5816 2.9157 2.0801
Maximum atom distance is 3.5816Å 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 83.775 B1 H4 B2 83.775
H3 B1 H4 96.225 H3 B1 H5 109.018
H3 B1 H6 109.018 H3 B2 H4 96.225
H3 B2 H7 109.018 H3 B2 H8 109.018
H4 B1 H5 109.018 H4 B1 H6 109.018
H4 B2 H7 109.018 H4 B2 H8 109.018
H5 B1 H6 121.572 H7 B2 H8 121.572

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