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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

TPSSh/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3988   0.0000 1.3988 -0.0000
P2 0.0000 0.0000 0.5577   0.0000 -0.5577 0.0000
H3 0.0000 -1.1748 -1.6826   -1.1748 1.6826 -0.0000
H4 -1.0174 0.5874 -1.6826   0.5874 1.6826 1.0174
H5 1.0174 0.5874 -1.6826   0.5874 1.6826 -1.0174
H6 0.0000 1.2375 1.2255   1.2375 -1.2255 0.0000
H7 -1.0717 -0.6187 1.2255   -0.6187 -1.2255 1.0717
H8 1.0717 -0.6187 1.2255   -0.6187 -1.2255 -1.0717
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9564 1.2086 1.2086 1.2086 2.9014 2.9014 2.9014
P2 1.9564 2.5296 2.5296 2.5296 1.4062 1.4062 1.4062
H3 1.2086 2.5296 2.0349 2.0349 3.7784 3.1488 3.1488
H4 1.2086 2.5296 2.0349 2.0349 3.1488 3.1488 3.7784
H5 1.2086 2.5296 2.0349 2.0349 3.1488 3.7784 3.1488
H6 2.9014 1.4062 3.7784 3.1488 3.1488 2.1434 2.1434
H7 2.9014 1.4062 3.1488 3.1488 3.7784 2.1434 2.1434
H8 2.9014 1.4062 3.1488 3.7784 3.1488 2.1434 2.1434
Maximum atom distance is 3.7784Å 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 118.356 B1 P2 H7 118.356
B1 P2 H8 118.356 P2 B1 H3 103.580
P2 B1 H4 103.580 P2 B1 H5 103.580
H3 B1 H4 114.664 H3 B1 H5 114.664
H4 B1 H5 114.664 H6 P2 H7 99.302
H6 P2 H8 99.302 H7 P2 H8 99.302

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