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Geometry for B2H4 (Diborane(4) D2d) 1A1 D2D

1910171554
InChI=1S/B2H4/c1-2/h1-2H2 INChIKey=QSJRRLWJRLPVID-UHFFFAOYSA-N

CCSD=FULL/6-31G*


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.8254   0.8254 0.0000 0.0000
B2 0.0000 0.0000 -0.8254   -0.8254 0.0000 0.0000
H3 0.0000 1.0189 1.4637   1.4637 0.4400 0.9191
H4 0.0000 -1.0189 1.4637   1.4637 -0.4400 -0.9191
H5 1.0189 0.0000 -1.4637   -1.4637 0.9191 -0.4400
H6 -1.0189 0.0000 -1.4637   -1.4637 -0.9191 0.4400
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.6507 1.2024 1.2024 2.5056 2.5056
B2 1.6507 2.5056 2.5056 1.2024 1.2024
H3 1.2024 2.5056 2.0379 3.2628 3.2628
H4 1.2024 2.5056 2.0379 3.2628 3.2628
H5 2.5056 1.2024 3.2628 3.2628 2.0379
H6 2.5056 1.2024 3.2628 3.2628 2.0379
Maximum atom distance is 3.2628Å between atoms H3 and H5.
picture of Diborane(4) D2d
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 B2 H5 122.064 B1 B2 H6 122.064
B2 B1 H3 122.064 B2 B1 H4 122.064
H3 B1 H4 115.871 H5 B2 H6 115.871

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