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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

M06-2X/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 -1.3949   0.0000 1.3949 0.0000
P2 0.0000 0.0000 0.5536   0.0000 -0.5536 -0.0000
H3 0.0000 -1.1725 -1.6634   -1.1725 1.6634 0.0000
H4 -1.0154 0.5863 -1.6634   0.5863 1.6634 1.0154
H5 1.0154 0.5863 -1.6634   0.5863 1.6634 -1.0154
H6 0.0000 1.2366 1.2204   1.2366 -1.2204 -0.0000
H7 -1.0709 -0.6183 1.2204   -0.6183 -1.2204 1.0709
H8 1.0709 -0.6183 1.2204   -0.6183 -1.2204 -1.0709
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9484 1.2029 1.2029 1.2029 2.8929 2.8929 2.8929
P2 1.9484 2.5079 2.5079 2.5079 1.4049 1.4049 1.4049
H3 1.2029 2.5079 2.0308 2.0308 3.7577 3.1258 3.1258
H4 1.2029 2.5079 2.0308 2.0308 3.1258 3.1258 3.7577
H5 1.2029 2.5079 2.0308 2.0308 3.1258 3.7577 3.1258
H6 2.8929 1.4049 3.7577 3.1258 3.1258 2.1418 2.1418
H7 2.8929 1.4049 3.1258 3.1258 3.7577 2.1418 2.1418
H8 2.8929 1.4049 3.1258 3.7577 3.1258 2.1418 2.1418
Maximum atom distance is 3.7577Å 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 118.337 B1 P2 H7 118.337
B1 P2 H8 118.337 P2 B1 H3 102.899
P2 B1 H4 102.899 P2 B1 H5 102.899
H3 B1 H4 115.167 H3 B1 H5 115.167
H4 B1 H5 115.167 H6 P2 H7 99.326
H6 P2 H8 99.326 H7 P2 H8 99.325

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