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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

PBEPBE/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 -1.3768   -1.3768 0.0000 0.0000
P2 0.0000 0.0000 0.5500   0.5500 0.0000 0.0000
H3 0.0000 -1.1789 -1.6856   -1.6856 -0.9643 -0.6783
H4 -1.0210 0.5895 -1.6856   -1.6856 1.0695 -0.4960
H5 1.0210 0.5895 -1.6856   -1.6856 -0.1052 1.1742
H6 0.0000 1.2482 1.2301   1.2301 1.0209 0.7181
H7 -1.0810 -0.6241 1.2301   1.2301 0.1114 -1.2432
H8 1.0810 -0.6241 1.2301   1.2301 -1.1324 0.5251
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9268 1.2187 1.2187 1.2187 2.8903 2.8903 2.8903
P2 1.9268 2.5274 2.5274 2.5274 1.4215 1.4215 1.4215
H3 1.2187 2.5274 2.0420 2.0420 3.7937 3.1587 3.1587
H4 1.2187 2.5274 2.0420 2.0420 3.1587 3.1587 3.7937
H5 1.2187 2.5274 2.0420 2.0420 3.1587 3.7937 3.1587
H6 2.8903 1.4215 3.7937 3.1587 3.1587 2.1619 2.1619
H7 2.8903 1.4215 3.1587 3.1587 3.7937 2.1619 2.1619
H8 2.8903 1.4215 3.1587 3.7937 3.1587 2.1619 2.1619
Maximum atom distance is 3.7937Å 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 118.586 B1 P2 H7 118.586
B1 P2 H8 118.586 P2 B1 H3 104.676
P2 B1 H4 104.676 P2 B1 H5 104.676
H3 B1 H4 113.811 H3 B1 H5 113.811
H4 B1 H5 113.811 H6 P2 H7 99.009
H6 P2 H8 99.009 H7 P2 H8 99.009

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