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Geometry for HBHHBH (Diborane(4) C2V) 1A1 C2V

1910171554
InChI=1S/B2H4/c1-3-2-4-1/h1-2H INChIKey=DMJZZSLVPSMWCS-UHFFFAOYSA-N

mPW1PW91/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.7308 -0.1172   0.7308 0.0000 -0.1172
B2 0.0000 -0.7308 -0.1172   -0.7308 0.0000 -0.1172
H3 0.8954 0.0000 0.5796   0.0000 0.8954 0.5796
H4 -0.8954 0.0000 0.5796   0.0000 -0.8954 0.5796
H5 0.0000 1.8986 0.0065   1.8986 0.0000 0.0065
H6 0.0000 -1.8986 0.0065   -1.8986 0.0000 0.0065
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.4616 1.3496 1.3496 1.1744 2.6323
B2 1.4616 1.3496 1.3496 2.6323 1.1744
H3 1.3496 1.3496 1.7909 2.1760 2.1760
H4 1.3496 1.3496 1.7909 2.1760 2.1760
H5 1.1744 2.6323 2.1760 2.1760 3.7972
H6 2.6323 1.1744 2.1760 2.1760 3.7972
Maximum atom distance is 3.7972Å between atoms H5 and H6.
picture of Diborane(4) C2V
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 H3 57.216 B1 B2 H4 57.216
B1 B2 H6 173.949 B1 H3 B2 65.568
B1 H4 B2 65.568 B2 B1 H3 57.216
B2 B1 H4 57.216 B2 B1 H5 173.949
H3 B1 H4 83.130 H3 B1 H5 118.949
H3 B2 H4 83.130 H3 B2 H6 118.949
H4 B1 H5 118.949 H4 B2 H6 118.949

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