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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B2PLYP/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3926   0.0000 -1.3926 0.0000
P2 0.0000 0.0000 0.5548   0.0000 0.5548 0.0000
H3 0.0000 -1.1714 -1.6706   -1.1714 -1.6706 0.0000
H4 -1.0144 0.5857 -1.6706   0.5857 -1.6706 -1.0144
H5 1.0144 0.5857 -1.6706   0.5857 -1.6706 1.0144
H6 0.0000 1.2386 1.2173   1.2386 1.2173 0.0000
H7 -1.0727 -0.6193 1.2173   -0.6193 1.2173 -1.0727
H8 1.0727 -0.6193 1.2173   -0.6193 1.2173 1.0727
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9474 1.2039 1.2039 1.2039 2.8889 2.8889 2.8889
P2 1.9474 2.5149 2.5149 2.5149 1.4046 1.4046 1.4046
H3 1.2039 2.5149 2.0289 2.0289 3.7614 3.1298 3.1298
H4 1.2039 2.5149 2.0289 2.0289 3.1298 3.1298 3.7614
H5 1.2039 2.5149 2.0289 2.0289 3.1298 3.7614 3.1298
H6 2.8889 1.4046 3.7614 3.1298 3.1298 2.1453 2.1453
H7 2.8889 1.4046 3.1298 3.1298 3.7614 2.1453 2.1453
H8 2.8889 1.4046 3.1298 3.7614 3.1298 2.1453 2.1453
Maximum atom distance is 3.7614Å 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 118.141 B1 P2 H7 118.141
B1 P2 H8 118.141 P2 B1 H3 103.352
P2 B1 H4 103.352 P2 B1 H5 103.352
H3 B1 H4 114.835 H3 B1 H5 114.835
H4 B1 H5 114.835 H6 P2 H7 99.575
H6 P2 H8 99.575 H7 P2 H8 99.575

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