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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

CCSD(T)/TZVP


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.8843 0.0000 0.0000   0.8843 0.0000 0.0000
B2 -0.8843 0.0000 0.0000   -0.8843 0.0000 0.0000
H3 0.0000 0.0000 0.9735   0.0000 0.0000 0.9735
H4 0.0000 0.0000 -0.9735   0.0000 0.0000 -0.9735
H5 1.4587 1.0406 0.0000   1.4587 1.0406 0.0000
H6 1.4587 -1.0406 0.0000   1.4587 -1.0406 0.0000
H7 -1.4587 1.0406 0.0000   -1.4587 1.0406 0.0000
H8 -1.4587 -1.0406 0.0000   -1.4587 -1.0406 0.0000
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6 H7 H8
B1 1.7685 1.3152 1.3152 1.1886 1.1886 2.5637 2.5637
B2 1.7685 1.3152 1.3152 2.5637 2.5637 1.1886 1.1886
H3 1.3152 1.3152 1.9471 2.0392 2.0392 2.0392 2.0392
H4 1.3152 1.3152 1.9471 2.0392 2.0392 2.0392 2.0392
H5 1.1886 2.5637 2.0392 2.0392 2.0812 2.9174 3.5837
H6 1.1886 2.5637 2.0392 2.0392 2.0812 3.5837 2.9174
H7 2.5637 1.1886 2.0392 2.0392 2.9174 3.5837 2.0812
H8 2.5637 1.1886 2.0392 2.0392 3.5837 2.9174 2.0812
Maximum atom distance is 3.5837Å 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 84.498 B1 H4 B2 84.498
H3 B1 H4 95.502 H3 B1 H5 108.961
H3 B1 H6 108.961 H3 B2 H4 95.502
H3 B2 H7 108.961 H3 B2 H8 108.961
H4 B1 H5 108.961 H4 B1 H6 108.961
H4 B2 H7 108.961 H4 B2 H8 108.961
H5 B1 H6 122.201 H7 B2 H8 122.201

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