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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

PBEPBEultrafine/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3803   -1.3803 0.0000 0.0000
P2 0.0000 0.0000 0.5463   0.5463 0.0000 0.0000
H3 0.0000 -1.1823 -1.6634   -1.6634 0.3956 -1.1142
H4 -1.0239 0.5912 -1.6634   -1.6634 -1.1627 0.2145
H5 1.0239 0.5912 -1.6634   -1.6634 0.7671 0.8997
H6 0.0000 1.2468 1.2326   1.2326 -0.4171 1.1749
H7 -1.0797 -0.6234 1.2326   1.2326 -0.8089 -0.9487
H8 1.0797 -0.6234 1.2326   1.2326 1.2261 -0.2262
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9266 1.2157 1.2157 1.2157 2.8952 2.8952 2.8952
P2 1.9266 2.5061 2.5061 2.5061 1.4232 1.4232 1.4232
H3 1.2157 2.5061 2.0479 2.0479 3.7799 3.1409 3.1409
H4 1.2157 2.5061 2.0479 2.0479 3.1409 3.1409 3.7799
H5 1.2157 2.5061 2.0479 2.0479 3.1409 3.7799 3.1409
H6 2.8952 1.4232 3.7799 3.1409 3.1409 2.1595 2.1595
H7 2.8952 1.4232 3.1409 3.1409 3.7799 2.1595 2.1595
H8 2.8952 1.4232 3.1409 3.7799 3.1409 2.1595 2.1595
Maximum atom distance is 3.7799Å 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 118.834 B1 P2 H7 118.834
B1 P2 H8 118.834 P2 B1 H3 103.463
P2 B1 H4 103.463 P2 B1 H5 103.463
H3 B1 H4 114.752 H3 B1 H5 114.752
H4 B1 H5 114.752 H6 P2 H7 98.692
H6 P2 H8 98.692 H7 P2 H8 98.692

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