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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

B3PW91/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.8798 0.0000 0.0000   0.8798 0.0000 0.0000
B2 -0.8798 0.0000 0.0000   -0.8798 0.0000 0.0000
H3 0.0000 0.0000 0.9804   0.0000 0.0000 0.9804
H4 0.0000 0.0000 -0.9804   0.0000 0.0000 -0.9804
H5 1.4594 1.0428 0.0000   1.4594 1.0428 0.0000
H6 1.4594 -1.0428 0.0000   1.4594 -1.0428 0.0000
H7 -1.4594 1.0428 0.0000   -1.4594 1.0428 0.0000
H8 -1.4594 -1.0428 0.0000   -1.4594 -1.0428 0.0000
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6 H7 H8
B1 1.7596 1.3173 1.3173 1.1930 1.1930 2.5611 2.5611
B2 1.7596 1.3173 1.3173 2.5611 2.5611 1.1930 1.1930
H3 1.3173 1.3173 1.9609 2.0441 2.0441 2.0441 2.0441
H4 1.3173 1.3173 1.9609 2.0441 2.0441 2.0441 2.0441
H5 1.1930 2.5611 2.0441 2.0441 2.0855 2.9188 3.5873
H6 1.1930 2.5611 2.0441 2.0441 2.0855 3.5873 2.9188
H7 2.5611 1.1930 2.0441 2.0441 2.9188 3.5873 2.0855
H8 2.5611 1.1930 2.0441 2.0441 3.5873 2.9188 2.0855
Maximum atom distance is 3.5873Å 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 83.805 B1 H4 B2 83.805
H3 B1 H4 96.195 H3 B1 H5 108.934
H3 B1 H6 108.934 H3 B2 H4 96.195
H3 B2 H7 108.934 H3 B2 H8 108.934
H4 B1 H5 108.934 H4 B1 H6 108.934
H4 B2 H7 108.934 H4 B2 H8 108.934
H5 B1 H6 121.866 H7 B2 H8 121.866

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