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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

CCSD(T)/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4165   -1.4165 -0.0000 0.0000
P2 0.0000 0.0000 0.5652   0.5652 0.0000 0.0000
H3 0.0000 -1.1896 -1.6936   -1.6936 1.1896 -0.0000
H4 -1.0302 0.5948 -1.6936   -1.6936 -0.5948 1.0302
H5 1.0302 0.5948 -1.6936   -1.6936 -0.5948 -1.0302
H6 0.0000 1.2562 1.2284   1.2284 -1.2562 0.0000
H7 -1.0879 -0.6281 1.2284   1.2284 0.6281 1.0879
H8 1.0879 -0.6281 1.2284   1.2284 0.6281 -1.0879
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9817 1.2214 1.2214 1.2214 2.9281 2.9281 2.9281
P2 1.9817 2.5529 2.5529 2.5529 1.4205 1.4205 1.4205
H3 1.2214 2.5529 2.0604 2.0604 3.8105 3.1681 3.1681
H4 1.2214 2.5529 2.0604 2.0604 3.1681 3.1681 3.8105
H5 1.2214 2.5529 2.0604 2.0604 3.1681 3.8105 3.1681
H6 2.9281 1.4205 3.8105 3.1681 3.1681 2.1758 2.1758
H7 2.9281 1.4205 3.1681 3.1681 3.8105 2.1758 2.1758
H8 2.9281 1.4205 3.1681 3.8105 3.1681 2.1758 2.1758
Maximum atom distance is 3.8105Å 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 117.833 B1 P2 H7 117.833
B1 P2 H8 117.833 P2 B1 H3 103.115
P2 B1 H4 103.115 P2 B1 H5 103.115
H3 B1 H4 115.010 H3 B1 H5 115.010
H4 B1 H5 115.010 H6 P2 H7 99.962
H6 P2 H8 99.962 H7 P2 H8 99.962

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