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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B2PLYP=FULL/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 -1.3974   -1.3974 0.0000 0.0000
P2 0.0000 0.0000 0.5583   0.5583 0.0000 0.0000
H3 0.0000 -1.1695 -1.6792   -1.6792 0.0747 -1.1671
H4 -1.0128 0.5847 -1.6792   -1.6792 -1.0481 0.5189
H5 1.0128 0.5847 -1.6792   -1.6792 0.9734 0.6482
H6 0.0000 1.2446 1.2166   1.2166 -0.0795 1.2420
H7 -1.0778 -0.6223 1.2166   1.2166 -1.0359 -0.6898
H8 1.0778 -0.6223 1.2166   1.2166 1.1154 -0.5522
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9557 1.2030 1.2030 1.2030 2.8951 2.8951 2.8951
P2 1.9557 2.5247 2.5247 2.5247 1.4079 1.4079 1.4079
H3 1.2030 2.5247 2.0256 2.0256 3.7700 3.1379 3.1379
H4 1.2030 2.5247 2.0256 2.0256 3.1379 3.1379 3.7700
H5 1.2030 2.5247 2.0256 2.0256 3.1379 3.7700 3.1379
H6 2.8951 1.4079 3.7700 3.1379 3.1379 2.1557 2.1557
H7 2.8951 1.4079 3.1379 3.1379 3.7700 2.1557 2.1557
H8 2.8951 1.4079 3.1379 3.7700 3.1379 2.1557 2.1557
Maximum atom distance is 3.7700Å 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 117.874 B1 P2 H7 117.874
B1 P2 H8 117.874 P2 B1 H3 103.548
P2 B1 H4 103.548 P2 B1 H5 103.548
H3 B1 H4 114.688 H3 B1 H5 114.688
H4 B1 H5 114.688 H6 P2 H7 99.911
H6 P2 H8 99.911 H7 P2 H8 99.911

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