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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

CCSD(T)=FULL/aug-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 -1.4123   -1.4123 0.0000 -0.0000
P2 0.0000 0.0000 0.5638   0.5638 0.0000 0.0000
H3 0.0000 -1.1879 -1.6916   -1.6916 1.1879 0.0000
H4 -1.0287 0.5939 -1.6916   -1.6916 -0.5939 1.0287
H5 1.0287 0.5939 -1.6916   -1.6916 -0.5939 -1.0287
H6 0.0000 1.2546 1.2265   1.2265 -1.2546 -0.0000
H7 -1.0865 -0.6273 1.2265   1.2265 0.6273 1.0865
H8 1.0865 -0.6273 1.2265   1.2265 0.6273 -1.0865
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9761 1.2203 1.2203 1.2203 2.9219 2.9219 2.9219
P2 1.9761 2.5491 2.5491 2.5491 1.4189 1.4189 1.4189
H3 1.2203 2.5491 2.0575 2.0575 3.8054 3.1638 3.1638
H4 1.2203 2.5491 2.0575 2.0575 3.1638 3.1638 3.8054
H5 1.2203 2.5491 2.0575 2.0575 3.1638 3.8054 3.1638
H6 2.9219 1.4189 3.8054 3.1638 3.1638 2.1731 2.1731
H7 2.9219 1.4189 3.1638 3.1638 3.8054 2.1731 2.1731
H8 2.9219 1.4189 3.1638 3.8054 3.1638 2.1731 2.1731
Maximum atom distance is 3.8054Å 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 117.842 B1 P2 H7 117.842
B1 P2 H8 117.842 P2 B1 H3 103.228
P2 B1 H4 103.228 P2 B1 H5 103.228
H3 B1 H4 114.926 H3 B1 H5 114.926
H4 B1 H5 114.926 H6 P2 H7 99.952
H6 P2 H8 99.952 H7 P2 H8 99.952

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