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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

PBE1PBE/cc-pVTZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.8738 0.0000 0.0000   0.8738 0.0000 0.0000
B2 -0.8738 0.0000 0.0000   -0.8738 0.0000 0.0000
H3 0.0000 0.0000 0.9823   0.0000 0.0000 0.9823
H4 0.0000 0.0000 -0.9823   0.0000 0.0000 -0.9823
H5 1.4530 1.0395 0.0000   1.4530 1.0395 0.0000
H6 1.4530 -1.0395 0.0000   1.4530 -1.0395 0.0000
H7 -1.4530 1.0395 0.0000   -1.4530 1.0395 0.0000
H8 -1.4530 -1.0395 0.0000   -1.4530 -1.0395 0.0000
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6 H7 H8
B1 1.7476 1.3147 1.3147 1.1900 1.1900 2.5484 2.5484
B2 1.7476 1.3147 1.3147 2.5484 2.5484 1.1900 1.1900
H3 1.3147 1.3147 1.9647 2.0388 2.0388 2.0388 2.0388
H4 1.3147 1.3147 1.9647 2.0388 2.0388 2.0388 2.0388
H5 1.1900 2.5484 2.0388 2.0388 2.0790 2.9060 3.5731
H6 1.1900 2.5484 2.0388 2.0388 2.0790 3.5731 2.9060
H7 2.5484 1.1900 2.0388 2.0388 2.9060 3.5731 2.0790
H8 2.5484 1.1900 2.0388 2.0388 3.5731 2.9060 2.0790
Maximum atom distance is 3.5731Å 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 83.308 B1 H4 B2 83.308
H3 B1 H4 96.692 H3 B1 H5 108.874
H3 B1 H6 108.874 H3 B2 H4 96.692
H3 B2 H7 108.874 H3 B2 H8 108.874
H4 B1 H5 108.874 H4 B1 H6 108.874
H4 B2 H7 108.874 H4 B2 H8 108.874
H5 B1 H6 121.750 H7 B2 H8 121.750

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