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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

BLYP/6-31G(2df,p)


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.8902 0.0000 0.0000   0.8902 0.0000 0.0000
B2 -0.8902 0.0000 0.0000   -0.8902 0.0000 0.0000
H3 0.0000 0.0000 0.9794   0.0000 0.0000 0.9794
H4 0.0000 0.0000 -0.9794   0.0000 0.0000 -0.9794
H5 1.4704 1.0435 0.0000   1.4704 1.0435 0.0000
H6 1.4704 -1.0435 0.0000   1.4704 -1.0435 0.0000
H7 -1.4704 1.0435 0.0000   -1.4704 1.0435 0.0000
H8 -1.4704 -1.0435 0.0000   -1.4704 -1.0435 0.0000
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6 H7 H8
B1 1.7805 1.3236 1.3236 1.1939 1.1939 2.5810 2.5810
B2 1.7805 1.3236 1.3236 2.5810 2.5810 1.1939 1.1939
H3 1.3236 1.3236 1.9589 2.0519 2.0519 2.0519 2.0519
H4 1.3236 1.3236 1.9589 2.0519 2.0519 2.0519 2.0519
H5 1.1939 2.5810 2.0519 2.0519 2.0870 2.9408 3.6061
H6 1.1939 2.5810 2.0519 2.0519 2.0870 3.6061 2.9408
H7 2.5810 1.1939 2.0519 2.0519 2.9408 3.6061 2.0870
H8 2.5810 1.1939 2.0519 2.0519 3.6061 2.9408 2.0870
Maximum atom distance is 3.6061Å 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 84.537 B1 H4 B2 84.537
H3 B1 H4 95.463 H3 B1 H5 109.077
H3 B1 H6 109.077 H3 B2 H4 95.463
H3 B2 H7 109.077 H3 B2 H8 109.077
H4 B1 H5 109.077 H4 B1 H6 109.077
H4 B2 H7 109.077 H4 B2 H8 109.077
H5 B1 H6 121.852 H7 B2 H8 121.852

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