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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

MP2/Def2TZVPP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3756   -1.3756 -0.0000 0.0000
P2 0.0000 0.0000 0.5500   0.5500 0.0000 0.0000
H3 0.0000 -1.1696 -1.6569   -1.6569 1.1696 -0.0000
H4 -1.0129 0.5848 -1.6569   -1.6569 -0.5848 1.0129
H5 1.0129 0.5848 -1.6569   -1.6569 -0.5848 -1.0129
H6 0.0000 1.2371 1.1996   1.1996 -1.2371 0.0000
H7 -1.0714 -0.6186 1.1996   1.1996 0.6186 1.0714
H8 1.0714 -0.6186 1.1996   1.1996 0.6186 -1.0714
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9256 1.2029 1.2029 1.2029 2.8569 2.8569 2.8569
P2 1.9256 2.4977 2.4977 2.4977 1.3973 1.3973 1.3973
H3 1.2029 2.4977 2.0258 2.0258 3.7352 3.1001 3.1001
H4 1.2029 2.4977 2.0258 2.0258 3.1001 3.1001 3.7352
H5 1.2029 2.4977 2.0258 2.0258 3.1001 3.7352 3.1001
H6 2.8569 1.3973 3.7352 3.1001 3.1001 2.1428 2.1428
H7 2.8569 1.3973 3.1001 3.1001 3.7352 2.1428 2.1428
H8 2.8569 1.3973 3.1001 3.7352 3.1001 2.1428 2.1428
Maximum atom distance is 3.7352Å 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 117.702 B1 P2 H7 117.702
B1 P2 H8 117.702 P2 B1 H3 103.525
P2 B1 H4 103.525 P2 B1 H5 103.525
H3 B1 H4 114.706 H3 B1 H5 114.706
H4 B1 H5 114.706 H6 P2 H7 100.128
H6 P2 H8 100.128 H7 P2 H8 100.128

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