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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/aug-cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.8954 0.0000 0.0000   0.8954 0.0000 0.0000
B2 -0.8954 0.0000 0.0000   -0.8954 0.0000 0.0000
H3 0.0000 0.0000 0.9810   0.0000 0.0000 0.9810
H4 0.0000 0.0000 -0.9810   0.0000 0.0000 -0.9810
H5 1.4720 1.0439 0.0000   1.4720 1.0439 0.0000
H6 1.4720 -1.0439 0.0000   1.4720 -1.0439 0.0000
H7 -1.4720 1.0439 0.0000   -1.4720 1.0439 0.0000
H8 -1.4720 -1.0439 0.0000   -1.4720 -1.0439 0.0000
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6 H7 H8
B1 1.7908 1.3282 1.3282 1.1925 1.1925 2.5873 2.5873
B2 1.7908 1.3282 1.3282 2.5873 2.5873 1.1925 1.1925
H3 1.3282 1.3282 1.9619 2.0539 2.0539 2.0539 2.0539
H4 1.3282 1.3282 1.9619 2.0539 2.0539 2.0539 2.0539
H5 1.1925 2.5873 2.0539 2.0539 2.0877 2.9440 3.6091
H6 1.1925 2.5873 2.0539 2.0539 2.0877 3.6091 2.9440
H7 2.5873 1.1925 2.0539 2.0539 2.9440 3.6091 2.0877
H8 2.5873 1.1925 2.0539 2.0539 3.6091 2.9440 2.0877
Maximum atom distance is 3.6091Å 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 84.778 B1 H4 B2 84.778
H3 B1 H4 95.222 H3 B1 H5 109.024
H3 B1 H6 109.024 H3 B2 H4 95.222
H3 B2 H7 109.024 H3 B2 H8 109.024
H4 B1 H5 109.024 H4 B1 H6 109.024
H4 B2 H7 109.024 H4 B2 H8 109.024
H5 B1 H6 122.171 H7 B2 H8 122.171

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