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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

MP2/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.7453 -0.1164   0.7453 0.0000 -0.1164
B2 0.0000 -0.7453 -0.1164   -0.7453 0.0000 -0.1164
H3 0.9048 0.0000 0.5714   0.0000 0.9048 0.5714
H4 -0.9048 0.0000 0.5714   0.0000 -0.9048 0.5714
H5 0.0000 1.9212 0.0108   1.9212 0.0000 0.0108
H6 0.0000 -1.9212 0.0108   -1.9212 0.0000 0.0108
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.4907 1.3592 1.3592 1.1827 2.6696
B2 1.4907 1.3592 1.3592 2.6696 1.1827
H3 1.3592 1.3592 1.8097 2.1964 2.1964
H4 1.3592 1.3592 1.8097 2.1964 2.1964
H5 1.1827 2.6696 2.1964 2.1964 3.8424
H6 2.6696 1.1827 2.1964 2.1964 3.8424
Maximum atom distance is 3.8424Å 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 56.745 B1 B2 H4 56.745
B1 B2 H6 173.823 B1 H3 B2 66.509
B1 H4 B2 66.509 B2 B1 H3 56.745
B2 B1 H4 56.745 B2 B1 H5 173.823
H3 B1 H4 83.475 H3 B1 H5 119.388
H3 B2 H4 83.475 H3 B2 H6 119.388
H4 B1 H5 119.388 H4 B2 H6 119.388

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