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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

PBE1PBE/STO-3G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3924   -1.3924 0.0000 -0.0000
P2 0.0000 0.0000 0.5569   0.5569 0.0000 0.0000
H3 0.0000 -1.1321 -1.6815   -1.6815 1.1321 0.0000
H4 -0.9804 0.5660 -1.6815   -1.6815 -0.5660 0.9804
H5 0.9804 0.5660 -1.6815   -1.6815 -0.5660 -0.9804
H6 0.0000 1.2314 1.2176   1.2176 -1.2314 -0.0000
H7 -1.0664 -0.6157 1.2176   1.2176 0.6157 1.0664
H8 1.0664 -0.6157 1.2176   1.2176 0.6157 -1.0664
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9494 1.1684 1.1684 1.1684 2.8859 2.8859 2.8859
P2 1.9494 2.5084 2.5084 2.5084 1.3975 1.3975 1.3975
H3 1.1684 2.5084 1.9608 1.9608 3.7404 3.1319 3.1319
H4 1.1684 2.5084 1.9608 1.9608 3.1319 3.1319 3.7404
H5 1.1684 2.5084 1.9608 1.9608 3.1319 3.7404 3.1319
H6 2.8859 1.3975 3.7404 3.1319 3.1319 2.1329 2.1329
H7 2.8859 1.3975 3.1319 3.1319 3.7404 2.1329 2.1329
H8 2.8859 1.3975 3.1319 3.7404 3.1319 2.1329 2.1329
Maximum atom distance is 3.7404Å 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 118.213 B1 P2 H7 118.213
B1 P2 H8 118.213 P2 B1 H3 104.324
P2 B1 H4 104.324 P2 B1 H5 104.324
H3 B1 H4 114.091 H3 B1 H5 114.091
H4 B1 H5 114.091 H6 P2 H7 99.483
H6 P2 H8 99.483 H7 P2 H8 99.483

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