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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

BLYP/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 -1.4099   -1.4099 0.0000 0.0000
P2 0.0000 0.0000 0.5593   0.5593 0.0000 0.0000
H3 0.0000 -1.1815 -1.6922   -1.6922 -0.7089 -0.9452
H4 -1.0232 0.5908 -1.6922   -1.6922 -0.4641 1.0866
H5 1.0232 0.5908 -1.6922   -1.6922 1.1731 -0.1413
H6 0.0000 1.2474 1.2457   1.2457 0.7484 0.9979
H7 -1.0802 -0.6237 1.2457   1.2457 -1.2384 0.1492
H8 1.0802 -0.6237 1.2457   1.2457 0.4900 -1.1471
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9692 1.2148 1.2148 1.2148 2.9340 2.9340 2.9340
P2 1.9692 2.5426 2.5426 2.5426 1.4237 1.4237 1.4237
H3 1.2148 2.5426 2.0465 2.0465 3.8119 3.1794 3.1794
H4 1.2148 2.5426 2.0465 2.0465 3.1794 3.1794 3.8119
H5 1.2148 2.5426 2.0465 2.0465 3.1794 3.8119 3.1794
H6 2.9340 1.4237 3.8119 3.1794 3.1794 2.1605 2.1605
H7 2.9340 1.4237 3.1794 3.1794 3.8119 2.1605 2.1605
H8 2.9340 1.4237 3.1794 3.8119 3.1794 2.1605 2.1605
Maximum atom distance is 3.8119Å 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 118.822 B1 P2 H7 118.822
B1 P2 H8 118.822 P2 B1 H3 103.434
P2 B1 H4 103.434 P2 B1 H5 103.434
H3 B1 H4 114.774 H3 B1 H5 114.774
H4 B1 H5 114.774 H6 P2 H7 98.707
H6 P2 H8 98.707 H7 P2 H8 98.707

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