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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B3PW91/TZVP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3854   -1.3854 0.0000 0.0000
P2 0.0000 0.0000 0.5523   0.5523 0.0000 0.0000
H3 0.0000 -1.1736 -1.6722   -1.6722 -1.1726 -0.0477
H4 -1.0164 0.5868 -1.6722   -1.6722 0.6277 -0.9917
H5 1.0164 0.5868 -1.6722   -1.6722 0.5450 1.0394
H6 0.0000 1.2477 1.2197   1.2197 1.2466 0.0507
H7 -1.0805 -0.6238 1.2197   1.2197 -0.5794 -1.1050
H8 1.0805 -0.6238 1.2197   1.2197 -0.6673 1.0542
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9376 1.2082 1.2082 1.2082 2.8884 2.8884 2.8884
P2 1.9376 2.5151 2.5151 2.5151 1.4149 1.4149 1.4149
H3 1.2082 2.5151 2.0328 2.0328 3.7716 3.1357 3.1357
H4 1.2082 2.5151 2.0328 2.0328 3.1357 3.1357 3.7716
H5 1.2082 2.5151 2.0328 2.0328 3.1357 3.7716 3.1357
H6 2.8884 1.4149 3.7716 3.1357 3.1357 2.1610 2.1610
H7 2.8884 1.4149 3.1357 3.1357 3.7716 2.1610 2.1610
H8 2.8884 1.4149 3.1357 3.7716 3.1357 2.1610 2.1610
Maximum atom distance is 3.7716Å 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 118.143 B1 P2 H7 118.143
B1 P2 H8 118.143 P2 B1 H3 103.733
P2 B1 H4 103.733 P2 B1 H5 103.733
H3 B1 H4 114.549 H3 B1 H5 114.549
H4 B1 H5 114.549 H6 P2 H7 99.572
H6 P2 H8 99.572 H7 P2 H8 99.572

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