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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

PBEPBEultrafine/aug-cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.8864 0.0000 0.0000   0.8864 0.0000 0.0000
B2 -0.8864 0.0000 0.0000   -0.8864 0.0000 0.0000
H3 0.0000 0.0000 0.9937   0.0000 0.0000 0.9937
H4 0.0000 0.0000 -0.9937   0.0000 0.0000 -0.9937
H5 1.4713 1.0548 0.0000   1.4713 1.0548 0.0000
H6 1.4713 -1.0548 0.0000   1.4713 -1.0548 0.0000
H7 -1.4713 1.0548 0.0000   -1.4713 1.0548 0.0000
H8 -1.4713 -1.0548 0.0000   -1.4713 -1.0548 0.0000
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6 H7 H8
B1 1.7729 1.3316 1.3316 1.2060 1.2060 2.5829 2.5829
B2 1.7729 1.3316 1.3316 2.5829 2.5829 1.2060 1.2060
H3 1.3316 1.3316 1.9875 2.0651 2.0651 2.0651 2.0651
H4 1.3316 1.3316 1.9875 2.0651 2.0651 2.0651 2.0651
H5 1.2060 2.5829 2.0651 2.0651 2.1095 2.9426 3.6206
H6 1.2060 2.5829 2.0651 2.0651 2.1095 3.6206 2.9426
H7 2.5829 1.2060 2.0651 2.0651 2.9426 3.6206 2.1095
H8 2.5829 1.2060 2.0651 2.0651 3.6206 2.9426 2.1095
Maximum atom distance is 3.6206Å 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 83.469 B1 H4 B2 83.469
H3 B1 H4 96.531 H3 B1 H5 108.832
H3 B1 H6 108.832 H3 B2 H4 96.531
H3 B2 H7 108.832 H3 B2 H8 108.832
H4 B1 H5 108.832 H4 B1 H6 108.832
H4 B2 H7 108.832 H4 B2 H8 108.832
H5 B1 H6 121.985 H7 B2 H8 121.985

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