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Geometry for B2H6 (Diborane) 1Ag D2H

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

B3PW91/cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.8870 0.0000 0.0000   0.8870 0.0000 0.0000
B2 -0.8870 0.0000 0.0000   -0.8870 0.0000 0.0000
H3 0.0000 0.0000 0.9919   0.0000 0.0000 0.9919
H4 0.0000 0.0000 -0.9919   0.0000 0.0000 -0.9919
H5 1.4688 1.0517 0.0000   1.4688 1.0517 0.0000
H6 1.4688 -1.0517 0.0000   1.4688 -1.0517 0.0000
H7 -1.4688 1.0517 0.0000   -1.4688 1.0517 0.0000
H8 -1.4688 -1.0517 0.0000   -1.4688 -1.0517 0.0000
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6 H7 H8
B1 1.7741 1.3307 1.3307 1.2019 1.2019 2.5799 2.5799
B2 1.7741 1.3307 1.3307 2.5799 2.5799 1.2019 1.2019
H3 1.3307 1.3307 1.9837 2.0609 2.0609 2.0609 2.0609
H4 1.3307 1.3307 1.9837 2.0609 2.0609 2.0609 2.0609
H5 1.2019 2.5799 2.0609 2.0609 2.1035 2.9376 3.6130
H6 1.2019 2.5799 2.0609 2.0609 2.1035 3.6130 2.9376
H7 2.5799 1.2019 2.0609 2.0609 2.9376 3.6130 2.1035
H8 2.5799 1.2019 2.0609 2.0609 3.6130 2.9376 2.1035
Maximum atom distance is 3.6130Å 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 83.613 B1 H4 B2 83.613
H3 B1 H4 96.387 H3 B1 H5 108.824
H3 B1 H6 108.824 H3 B2 H4 96.387
H3 B2 H7 108.824 H3 B2 H8 108.824
H4 B1 H5 108.824 H4 B1 H6 108.824
H4 B2 H7 108.824 H4 B2 H8 108.824
H5 B1 H6 122.104 H7 B2 H8 122.104

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