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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

MP2=FULL/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 -1.3983   0.0000 1.3983 -0.0000
P2 0.0000 0.0000 0.5588   0.0000 -0.5588 0.0000
H3 0.0000 -1.1850 -1.6789   -1.1850 1.6789 -0.0000
H4 -1.0263 0.5925 -1.6789   0.5925 1.6789 1.0263
H5 1.0263 0.5925 -1.6789   0.5925 1.6789 -1.0263
H6 0.0000 1.2486 1.2156   1.2486 -1.2156 0.0000
H7 -1.0814 -0.6243 1.2156   -0.6243 -1.2156 1.0814
H8 1.0814 -0.6243 1.2156   -0.6243 -1.2156 -1.0814
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9571 1.2178 1.2178 1.2178 2.8968 2.8968 2.8968
P2 1.9571 2.5321 2.5321 2.5321 1.4109 1.4109 1.4109
H3 1.2178 2.5321 2.0525 2.0525 3.7817 3.1404 3.1404
H4 1.2178 2.5321 2.0525 2.0525 3.1404 3.1404 3.7817
H5 1.2178 2.5321 2.0525 2.0525 3.1404 3.7817 3.1404
H6 2.8968 1.4109 3.7817 3.1404 3.1404 2.1627 2.1627
H7 2.8968 1.4109 3.1404 3.1404 3.7817 2.1627 2.1627
H8 2.8968 1.4109 3.1404 3.7817 3.1404 2.1627 2.1627
Maximum atom distance is 3.7817Å 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 117.745 B1 P2 H7 117.745
B1 P2 H8 117.745 P2 B1 H3 103.322
P2 B1 H4 103.322 P2 B1 H5 103.322
H3 B1 H4 114.857 H3 B1 H5 114.857
H4 B1 H5 114.857 H6 P2 H7 100.073
H6 P2 H8 100.073 H7 P2 H8 100.073

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