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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

wB97X-D/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 -1.3953   0.0000 1.3953 0.0000
P2 0.0000 0.0000 0.5587   0.0000 -0.5587 -0.0000
H3 0.0000 -1.1761 -1.6822   -1.1761 1.6822 0.0000
H4 -1.0185 0.5881 -1.6822   0.5881 1.6822 1.0185
H5 1.0185 0.5881 -1.6822   0.5881 1.6822 -1.0185
H6 0.0000 1.2431 1.2141   1.2431 -1.2141 -0.0000
H7 -1.0766 -0.6216 1.2141   -0.6216 -1.2141 1.0766
H8 1.0766 -0.6216 1.2141   -0.6216 -1.2141 -1.0766
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9540 1.2106 1.2106 1.2106 2.8903 2.8903 2.8903
P2 1.9540 2.5308 2.5308 2.5308 1.4053 1.4053 1.4053
H3 1.2106 2.5308 2.0371 2.0371 3.7737 3.1393 3.1393
H4 1.2106 2.5308 2.0371 2.0371 3.1393 3.1393 3.7737
H5 1.2106 2.5308 2.0371 2.0371 3.1393 3.7737 3.1393
H6 2.8903 1.4053 3.7737 3.1393 3.1393 2.1531 2.1531
H7 2.8903 1.4053 3.1393 3.1393 3.7737 2.1531 2.1531
H8 2.8903 1.4053 3.1393 3.7737 3.1393 2.1531 2.1531
Maximum atom distance is 3.7737Å 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 117.797 B1 P2 H7 117.797
B1 P2 H8 117.797 P2 B1 H3 103.712
P2 B1 H4 103.712 P2 B1 H5 103.712
H3 B1 H4 114.565 H3 B1 H5 114.565
H4 B1 H5 114.564 H6 P2 H7 100.008
H6 P2 H8 100.008 H7 P2 H8 100.008

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