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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

CCD/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 -1.3859   0.0000 1.3859 -0.0000
P2 0.0000 0.0000 0.5547   0.0000 -0.5547 0.0000
H3 0.0000 -1.1722 -1.6694   -1.1722 1.6694 -0.0000
H4 -1.0151 0.5861 -1.6694   0.5861 1.6694 1.0151
H5 1.0151 0.5861 -1.6694   0.5861 1.6694 -1.0151
H6 0.0000 1.2400 1.2056   1.2400 -1.2056 0.0000
H7 -1.0738 -0.6200 1.2056   -0.6200 -1.2056 1.0738
H8 1.0738 -0.6200 1.2056   -0.6200 -1.2056 -1.0738
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9407 1.2060 1.2060 1.2060 2.8729 2.8729 2.8729
P2 1.9407 2.5141 2.5141 2.5141 1.4004 1.4004 1.4004
H3 1.2060 2.5141 2.0303 2.0303 3.7529 3.1183 3.1183
H4 1.2060 2.5141 2.0303 2.0303 3.1183 3.1183 3.7529
H5 1.2060 2.5141 2.0303 2.0303 3.1183 3.7529 3.1183
H6 2.8729 1.4004 3.7529 3.1183 3.1183 2.1477 2.1477
H7 2.8729 1.4004 3.1183 3.1183 3.7529 2.1477 2.1477
H8 2.8729 1.4004 3.1183 3.7529 3.1183 2.1477 2.1477
Maximum atom distance is 3.7529Å 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 117.696 B1 P2 H7 117.697
B1 P2 H8 117.697 P2 B1 H3 103.596
P2 B1 H4 103.596 P2 B1 H5 103.596
H3 B1 H4 114.652 H3 B1 H5 114.652
H4 B1 H5 114.652 H6 P2 H7 100.134
H6 P2 H8 100.134 H7 P2 H8 100.134

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