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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

BLYP/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3989   -1.3989 0.0000 0.0000
P2 0.0000 0.0000 0.5585   0.5585 0.0000 0.0000
H3 0.0000 -1.1771 -1.6986   -1.6986 -1.1167 -0.3722
H4 -1.0194 0.5886 -1.6986   -1.6986 0.8807 -0.7810
H5 1.0194 0.5886 -1.6986   -1.6986 0.2360 1.1532
H6 0.0000 1.2467 1.2376   1.2376 1.1827 0.3942
H7 -1.0797 -0.6233 1.2376   1.2376 -0.2499 -1.2214
H8 1.0797 -0.6233 1.2376   1.2376 -0.9328 0.8271
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9574 1.2147 1.2147 1.2147 2.9164 2.9164 2.9164
P2 1.9574 2.5456 2.5456 2.5456 1.4196 1.4196 1.4196
H3 1.2147 2.5456 2.0389 2.0389 3.8073 3.1770 3.1770
H4 1.2147 2.5456 2.0389 2.0389 3.1770 3.1770 3.8073
H5 1.2147 2.5456 2.0389 2.0389 3.1770 3.8073 3.1770
H6 2.9164 1.4196 3.8073 3.1770 3.1770 2.1593 2.1593
H7 2.9164 1.4196 3.1770 3.1770 3.8073 2.1593 2.1593
H8 2.9164 1.4196 3.1770 3.8073 3.1770 2.1593 2.1593
Maximum atom distance is 3.8073Å 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 118.577 B1 P2 H7 118.577
B1 P2 H8 118.577 P2 B1 H3 104.281
P2 B1 H4 104.281 P2 B1 H5 104.281
H3 B1 H4 114.125 H3 B1 H5 114.125
H4 B1 H5 114.125 H6 P2 H7 99.021
H6 P2 H8 99.021 H7 P2 H8 99.021

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