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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

BLYP/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 -1.4047   -1.4047 0.0000 0.0000
P2 0.0000 0.0000 0.5565   0.5565 0.0000 0.0000
H3 0.0000 -1.1797 -1.6825   -1.6825 -0.3519 -1.1260
H4 -1.0216 0.5898 -1.6825   -1.6825 -0.7992 0.8677
H5 1.0216 0.5898 -1.6825   -1.6825 1.1511 0.2583
H6 0.0000 1.2456 1.2413   1.2413 0.3715 1.1889
H7 -1.0787 -0.6228 1.2413   1.2413 -1.2153 -0.2727
H8 1.0787 -0.6228 1.2413   1.2413 0.8438 -0.9162
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9611 1.2120 1.2120 1.2120 2.9244 2.9244 2.9244
P2 1.9611 2.5308 2.5308 2.5308 1.4214 1.4214 1.4214
H3 1.2120 2.5308 2.0433 2.0433 3.7987 3.1658 3.1658
H4 1.2120 2.5308 2.0433 2.0433 3.1658 3.1658 3.7987
H5 1.2120 2.5308 2.0433 2.0433 3.1658 3.7987 3.1658
H6 2.9244 1.4214 3.7987 3.1658 3.1658 2.1574 2.1574
H7 2.9244 1.4214 3.1658 3.1658 3.7987 2.1574 2.1574
H8 2.9244 1.4214 3.1658 3.7987 3.1658 2.1574 2.1574
Maximum atom distance is 3.7987Å 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 118.801 B1 P2 H7 118.801
B1 P2 H8 118.801 P2 B1 H3 103.255
P2 B1 H4 103.255 P2 B1 H5 103.255
H3 B1 H4 114.907 H3 B1 H5 114.907
H4 B1 H5 114.907 H6 P2 H7 98.734
H6 P2 H8 98.734 H7 P2 H8 98.734

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