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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

BLYP/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 0.7404 -0.1176   0.7404 0.0000 -0.1176
B2 0.0000 -0.7404 -0.1176   -0.7404 0.0000 -0.1176
H3 0.9117 0.0000 0.5919   0.0000 0.9117 0.5919
H4 -0.9117 0.0000 0.5919   0.0000 -0.9117 0.5919
H5 0.0000 1.9182 -0.0039   1.9182 0.0000 -0.0039
H6 0.0000 -1.9182 -0.0039   -1.9182 0.0000 -0.0039
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.4807 1.3721 1.3721 1.1833 2.6610
B2 1.4807 1.3721 1.3721 2.6610 1.1833
H3 1.3721 1.3721 1.8235 2.2059 2.2059
H4 1.3721 1.3721 1.8235 2.2059 2.2059
H5 1.1833 2.6610 2.2059 2.2059 3.8364
H6 2.6610 1.1833 2.2059 2.2059 3.8364
Maximum atom distance is 3.8364Å 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 57.345 B1 B2 H4 57.345
B1 B2 H6 174.486 B1 H3 B2 65.310
B1 H4 B2 65.310 B2 B1 H3 57.345
B2 B1 H4 57.345 B2 B1 H5 174.486
H3 B1 H4 83.282 H3 B1 H5 119.170
H3 B2 H4 83.282 H3 B2 H6 119.170
H4 B1 H5 119.170 H4 B2 H6 119.170

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