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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

1910171554
InChI=1S/BH6P/c1-2/h1-2H3 INChIKey=

wB97X-D/6-311+G(3df,2p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3773   -1.3773 0.0000 0.0000
P2 0.0000 0.0000 0.5508   0.5508 0.0000 0.0000
H3 0.0000 -1.1719 -1.6641   -1.6641 -1.0972 -0.4115
H4 -1.0149 0.5859 -1.6641   -1.6641 0.9050 -0.7445
H5 1.0149 0.5859 -1.6641   -1.6641 0.1923 1.1560
H6 0.0000 1.2403 1.2056   1.2056 1.1613 0.4355
H7 -1.0741 -0.6201 1.2056   1.2056 -0.2035 -1.2235
H8 1.0741 -0.6201 1.2056   1.2056 -0.9578 0.7880
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9281 1.2065 1.2065 1.2065 2.8652 2.8652 2.8652
P2 1.9281 2.5058 2.5058 2.5058 1.4025 1.4025 1.4025
H3 1.2065 2.5058 2.0297 2.0297 3.7488 3.1134 3.1134
H4 1.2065 2.5058 2.0297 2.0297 3.1134 3.1134 3.7488
H5 1.2065 2.5058 2.0297 2.0297 3.1134 3.7488 3.1134
H6 2.8652 1.4025 3.7488 3.1134 3.1134 2.1482 2.1482
H7 2.8652 1.4025 3.1134 3.1134 3.7488 2.1482 2.1482
H8 2.8652 1.4025 3.1134 3.7488 3.1134 2.1482 2.1482
Maximum atom distance is 3.7488Å between atoms H3 and H6.
picture of borane phosphine
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 P2 H6 117.830 B1 P2 H7 117.830
B1 P2 H8 117.830 P2 B1 H3 103.756
P2 B1 H4 103.756 P2 B1 H5 103.756
H3 B1 H4 114.531 H3 B1 H5 114.531
H4 B1 H5 114.531 H6 P2 H7 99.967
H6 P2 H8 99.967 H7 P2 H8 99.967

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