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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

HSEh1PBE/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3838   -1.3838 0.0000 0.0000
P2 0.0000 0.0000 0.5516   0.5516 0.0000 0.0000
H3 0.0000 -1.1763 -1.6730   -1.6730 0.7196 -0.9305
H4 -1.0187 0.5882 -1.6730   -1.6730 -1.1657 -0.1580
H5 1.0187 0.5882 -1.6730   -1.6730 0.4460 1.0885
H6 0.0000 1.2409 1.2215   1.2215 -0.7592 0.9816
H7 -1.0747 -0.6205 1.2215   1.2215 -0.4705 -1.1483
H8 1.0747 -0.6205 1.2215   1.2215 1.2297 0.1666
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9354 1.2113 1.2113 1.2113 2.8857 2.8857 2.8857
P2 1.9354 2.5164 2.5164 2.5164 1.4102 1.4102 1.4102
H3 1.2113 2.5164 2.0374 2.0374 3.7711 3.1372 3.1372
H4 1.2113 2.5164 2.0374 2.0374 3.1372 3.1372 3.7711
H5 1.2113 2.5164 2.0374 2.0374 3.1372 3.7711 3.1372
H6 2.8857 1.4102 3.7711 3.1372 3.1372 2.1494 2.1494
H7 2.8857 1.4102 3.1372 3.1372 3.7711 2.1494 2.1494
H8 2.8857 1.4102 3.1372 3.7711 3.1372 2.1494 2.1494
Maximum atom distance is 3.7711Å 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 118.363 B1 P2 H7 118.363
B1 P2 H8 118.363 P2 B1 H3 103.812
P2 B1 H4 103.812 P2 B1 H5 103.812
H3 B1 H4 114.488 H3 B1 H5 114.488
H4 B1 H5 114.488 H6 P2 H7 99.293
H6 P2 H8 99.293 H7 P2 H8 99.293

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