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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

MP2=FULL/3-21G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4786   0.0000 1.4786 0.0000
P2 0.0000 0.0000 0.5923   0.0000 -0.5923 -0.0000
H3 0.0000 -1.1799 -1.7421   -1.1799 1.7421 0.0000
H4 -1.0219 0.5900 -1.7421   0.5900 1.7421 1.0219
H5 1.0219 0.5900 -1.7421   0.5900 1.7421 -1.0219
H6 0.0000 1.2613 1.2451   1.2613 -1.2451 -0.0000
H7 -1.0923 -0.6306 1.2451   -0.6306 -1.2451 1.0923
H8 1.0923 -0.6306 1.2451   -0.6306 -1.2451 -1.0923
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 2.0708 1.2090 1.2090 1.2090 3.0015 3.0015 3.0015
P2 2.0708 2.6156 2.6156 2.6156 1.4202 1.4202 1.4202
H3 1.2090 2.6156 2.0437 2.0437 3.8578 3.2277 3.2277
H4 1.2090 2.6156 2.0437 2.0437 3.2277 3.2277 3.8578
H5 1.2090 2.6156 2.0437 2.0437 3.2277 3.8578 3.2277
H6 3.0015 1.4202 3.8578 3.2277 3.2277 2.1846 2.1846
H7 3.0015 1.4202 3.2277 3.2277 3.8578 2.1846 2.1846
H8 3.0015 1.4202 3.2277 3.8578 3.2277 2.1846 2.1846
Maximum atom distance is 3.8578Å 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 117.365 B1 P2 H7 117.365
B1 P2 H8 117.365 P2 B1 H3 102.588
P2 B1 H4 102.588 P2 B1 H5 102.588
H3 B1 H4 115.388 H3 B1 H5 115.388
H4 B1 H5 115.388 H6 P2 H7 100.549
H6 P2 H8 100.549 H7 P2 H8 100.549

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