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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

wB97X-D/CEP-121G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4716   0.0000 1.4716 -0.0000
P2 0.0000 0.0000 0.5877   0.0000 -0.5877 0.0000
H3 0.0000 -1.1802 -1.7461   -1.1802 1.7461 -0.0000
H4 -1.0221 0.5901 -1.7461   0.5901 1.7461 1.0221
H5 1.0221 0.5901 -1.7461   0.5901 1.7461 -1.0221
H6 0.0000 1.2678 1.2601   1.2678 -1.2601 0.0000
H7 -1.0980 -0.6339 1.2601   -0.6339 -1.2601 1.0980
H8 1.0980 -0.6339 1.2601   -0.6339 -1.2601 -1.0980
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 2.0593 1.2117 1.2117 1.2117 3.0115 3.0115 3.0115
P2 2.0593 2.6153 2.6153 2.6153 1.4351 1.4351 1.4351
H3 1.2117 2.6153 2.0442 2.0442 3.8768 3.2467 3.2467
H4 1.2117 2.6153 2.0442 2.0442 3.2467 3.2467 3.8768
H5 1.2117 2.6153 2.0442 2.0442 3.2467 3.8768 3.2467
H6 3.0115 1.4351 3.8768 3.2467 3.2467 2.1959 2.1959
H7 3.0115 1.4351 3.2467 3.2467 3.8768 2.1959 2.1959
H8 3.0115 1.4351 3.2467 3.8768 3.2467 2.1959 2.1959
Maximum atom distance is 3.8768Å between atoms H4 and H8.
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 117.937 B1 P2 H7 117.937
B1 P2 H8 117.937 P2 B1 H3 103.094
P2 B1 H4 103.094 P2 B1 H5 103.094
H3 B1 H4 115.025 H3 B1 H5 115.025
H4 B1 H5 115.025 H6 P2 H7 99.832
H6 P2 H8 99.832 H7 P2 H8 99.832

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