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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

MP2/CEP-121G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.9189 0.0000 0.0000   0.9189 0.0000 0.0000
B2 -0.9189 0.0000 0.0000   -0.9189 0.0000 0.0000
H3 0.0000 0.0000 0.9883   0.0000 0.0000 0.9883
H4 0.0000 0.0000 -0.9883   0.0000 0.0000 -0.9883
H5 1.4871 1.0571 0.0000   1.4871 1.0571 0.0000
H6 1.4871 -1.0571 0.0000   1.4871 -1.0571 0.0000
H7 -1.4871 1.0571 0.0000   -1.4871 1.0571 0.0000
H8 -1.4871 -1.0571 0.0000   -1.4871 -1.0571 0.0000
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6 H7 H8
B1 1.8378 1.3495 1.3495 1.2001 1.2001 2.6279 2.6279
B2 1.8378 1.3495 1.3495 2.6279 2.6279 1.2001 1.2001
H3 1.3495 1.3495 1.9766 2.0750 2.0750 2.0750 2.0750
H4 1.3495 1.3495 1.9766 2.0750 2.0750 2.0750 2.0750
H5 1.2001 2.6279 2.0750 2.0750 2.1142 2.9741 3.6490
H6 1.2001 2.6279 2.0750 2.0750 2.1142 3.6490 2.9741
H7 2.6279 1.2001 2.0750 2.0750 2.9741 3.6490 2.1142
H8 2.6279 1.2001 2.0750 2.0750 3.6490 2.9741 2.1142
Maximum atom distance is 3.6490Å 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 85.832 B1 H4 B2 85.832
H3 B1 H4 94.168 H3 B1 H5 108.806
H3 B1 H6 108.806 H3 B2 H4 94.168
H3 B2 H7 108.806 H3 B2 H8 108.806
H4 B1 H5 108.806 H4 B1 H6 108.806
H4 B2 H7 108.806 H4 B2 H8 108.806
H5 B1 H6 123.486 H7 B2 H8 123.486

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