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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

HF/CEP-31G


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.9231 0.0000 0.0000   0.9231 0.0000 0.0000
B2 -0.9231 0.0000 0.0000   -0.9231 0.0000 0.0000
H3 0.0000 0.0000 0.9745   0.0000 0.0000 0.9745
H4 0.0000 0.0000 -0.9745   0.0000 0.0000 -0.9745
H5 1.4887 1.0462 0.0000   1.4887 1.0462 0.0000
H6 1.4887 -1.0462 0.0000   1.4887 -1.0462 0.0000
H7 -1.4887 1.0462 0.0000   -1.4887 1.0462 0.0000
H8 -1.4887 -1.0462 0.0000   -1.4887 -1.0462 0.0000
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6 H7 H8
B1 1.8462 1.3423 1.3423 1.1893 1.1893 2.6290 2.6290
B2 1.8462 1.3423 1.3423 2.6290 2.6290 1.1893 1.1893
H3 1.3423 1.3423 1.9489 2.0641 2.0641 2.0641 2.0641
H4 1.3423 1.3423 1.9489 2.0641 2.0641 2.0641 2.0641
H5 1.1893 2.6290 2.0641 2.0641 2.0924 2.9775 3.6392
H6 1.1893 2.6290 2.0641 2.0641 2.0924 3.6392 2.9775
H7 2.6290 1.1893 2.0641 2.0641 2.9775 3.6392 2.0924
H8 2.6290 1.1893 2.0641 2.0641 3.6392 2.9775 2.0924
Maximum atom distance is 3.6392Å 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 86.899 B1 H4 B2 86.899
H3 B1 H4 93.101 H3 B1 H5 109.091
H3 B1 H6 109.091 H3 B2 H4 93.101
H3 B2 H7 109.091 H3 B2 H8 109.091
H4 B1 H5 109.091 H4 B1 H6 109.091
H4 B2 H7 109.091 H4 B2 H8 109.091
H5 B1 H6 123.206 H7 B2 H8 123.206

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