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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

MP3/daug-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 -1.4144   0.0000 1.4144 0.0000
P2 0.0000 0.0000 0.5649   0.0000 -0.5649 -0.0000
H3 0.0000 -1.1856 -1.6918   -1.1856 1.6918 0.0000
H4 -1.0268 0.5928 -1.6918   0.5928 1.6918 1.0268
H5 1.0268 0.5928 -1.6918   0.5928 1.6918 -1.0268
H6 0.0000 1.2537 1.2246   1.2537 -1.2246 -0.0000
H7 -1.0857 -0.6268 1.2246   -0.6268 -1.2246 1.0857
H8 1.0857 -0.6268 1.2246   -0.6268 -1.2246 -1.0857
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9793 1.2177 1.2177 1.2177 2.9216 2.9216 2.9216
P2 1.9793 2.5492 2.5492 2.5492 1.4167 1.4166 1.4166
H3 1.2177 2.5492 2.0536 2.0536 3.8020 3.1617 3.1617
H4 1.2177 2.5492 2.0536 2.0536 3.1617 3.1617 3.8020
H5 1.2177 2.5492 2.0536 2.0536 3.1617 3.8020 3.1617
H6 2.9216 1.4167 3.8020 3.1617 3.1617 2.1714 2.1714
H7 2.9216 1.4166 3.1617 3.1617 3.8020 2.1714 2.1714
H8 2.9216 1.4166 3.1617 3.8020 3.1617 2.1714 2.1714
Maximum atom distance is 3.8020Å 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 117.754 B1 P2 H7 117.754
B1 P2 H8 117.754 P2 B1 H3 103.171
P2 B1 H4 103.171 P2 B1 H5 103.171
H3 B1 H4 114.969 H3 B1 H5 114.969
H4 B1 H5 114.969 H6 P2 H7 100.063
H6 P2 H8 100.063 H7 P2 H8 100.063

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