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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

BLYP/6-311G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4045   -1.4045 0.0000 -0.0000
P2 0.0000 0.0000 0.5589   0.5589 0.0000 0.0000
H3 0.0000 -1.1763 -1.6885   -1.6885 1.1763 0.0000
H4 -1.0187 0.5882 -1.6885   -1.6885 -0.5882 1.0187
H5 1.0187 0.5882 -1.6885   -1.6885 -0.5882 -1.0187
H6 0.0000 1.2508 1.2347   1.2347 -1.2508 -0.0000
H7 -1.0832 -0.6254 1.2347   1.2347 0.6254 1.0832
H8 1.0832 -0.6254 1.2347   1.2347 0.6254 -1.0832
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9634 1.2101 1.2101 1.2101 2.9206 2.9206 2.9206
P2 1.9634 2.5366 2.5366 2.5366 1.4217 1.4217 1.4217
H3 1.2101 2.5366 2.0375 2.0375 3.7994 3.1657 3.1657
H4 1.2101 2.5366 2.0375 2.0375 3.1657 3.1657 3.7994
H5 1.2101 2.5366 2.0375 2.0375 3.1657 3.7994 3.1657
H6 2.9206 1.4217 3.7994 3.1657 3.1657 2.1665 2.1665
H7 2.9206 1.4217 3.1657 3.1657 3.7994 2.1665 2.1665
H8 2.9206 1.4217 3.1657 3.7994 3.1657 2.1665 2.1665
Maximum atom distance is 3.7994Å 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 118.379 B1 P2 H7 118.379
B1 P2 H8 118.379 P2 B1 H3 103.572
P2 B1 H4 103.572 P2 B1 H5 103.572
H3 B1 H4 114.671 H3 B1 H5 114.671
H4 B1 H5 114.671 H6 P2 H7 99.272
H6 P2 H8 99.272 H7 P2 H8 99.272

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