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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/LANL2DZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.7510 -0.1123   0.7510 0.0000 -0.1123
B2 0.0000 -0.7510 -0.1123   -0.7510 0.0000 -0.1123
H3 0.9409 0.0000 0.5949   0.0000 0.9409 0.5949
H4 -0.9409 0.0000 0.5949   0.0000 -0.9409 0.5949
H5 0.0000 1.9240 -0.0332   1.9240 0.0000 -0.0332
H6 0.0000 -1.9240 -0.0332   -1.9240 0.0000 -0.0332
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6
B1 1.5021 1.3963 1.3963 1.1757 2.6762
B2 1.5021 1.3963 1.3963 2.6762 1.1757
H3 1.3963 1.3963 1.8818 2.2320 2.2320
H4 1.3963 1.3963 1.8818 2.2320 2.2320
H5 1.1757 2.6762 2.2320 2.2320 3.8481
H6 2.6762 1.1757 2.2320 2.2320 3.8481
Maximum atom distance is 3.8481Å 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 57.460 B1 B2 H4 57.460
B1 B2 H6 176.138 B1 H3 B2 65.080
B1 H4 B2 65.080 B2 B1 H3 57.460
B2 B1 H4 57.460 B2 B1 H5 176.138
H3 B1 H4 84.735 H3 B1 H5 120.169
H3 B2 H4 84.735 H3 B2 H6 120.169
H4 B1 H5 120.169 H4 B2 H6 120.169

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