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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

BLYP/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4108   -1.4108 0.0000 0.0000
P2 0.0000 0.0000 0.5610   0.5610 0.0000 0.0000
H3 0.0000 -1.1809 -1.6930   -1.6930 -1.1723 0.1424
H4 -1.0227 0.5904 -1.6930   -1.6930 0.4628 -1.0864
H5 1.0227 0.5904 -1.6930   -1.6930 0.7095 0.9440
H6 0.0000 1.2502 1.2394   1.2394 1.2410 -0.1508
H7 -1.0827 -0.6251 1.2394   1.2394 -0.7511 -0.9994
H8 1.0827 -0.6251 1.2394   1.2394 -0.4899 1.1502
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9718 1.2141 1.2141 1.2141 2.9302 2.9302 2.9302
P2 1.9718 2.5446 2.5446 2.5446 1.4223 1.4223 1.4223
H3 1.2141 2.5446 2.0453 2.0453 3.8090 3.1749 3.1749
H4 1.2141 2.5446 2.0453 2.0453 3.1749 3.1749 3.8090
H5 1.2141 2.5446 2.0453 2.0453 3.1749 3.8090 3.1749
H6 2.9302 1.4223 3.8090 3.1749 3.1749 2.1653 2.1653
H7 2.9302 1.4223 3.1749 3.1749 3.8090 2.1653 2.1653
H8 2.9302 1.4223 3.1749 3.8090 3.1749 2.1653 2.1653
Maximum atom distance is 3.8090Å 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 118.486 B1 P2 H7 118.486
B1 P2 H8 118.486 P2 B1 H3 103.440
P2 B1 H4 103.440 P2 B1 H5 103.440
H3 B1 H4 114.769 H3 B1 H5 114.769
H4 B1 H5 114.769 H6 P2 H7 99.137
H6 P2 H8 99.137 H7 P2 H8 99.137

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