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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B1B95/6-31G(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 -1.3772   -1.3772 0.0000 -0.0000
P2 0.0000 0.0000 0.5469   0.5469 0.0000 0.0000
H3 0.0000 -1.1727 -1.6560   -1.6560 1.1727 0.0000
H4 -1.0156 0.5863 -1.6560   -1.6560 -0.5863 1.0156
H5 1.0156 0.5863 -1.6560   -1.6560 -0.5863 -1.0156
H6 0.0000 1.2364 1.2168   1.2168 -1.2364 -0.0000
H7 -1.0708 -0.6182 1.2168   1.2168 0.6182 1.0708
H8 1.0708 -0.6182 1.2168   1.2168 0.6182 -1.0708
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9242 1.2053 1.2053 1.2053 2.8736 2.8736 2.8736
P2 1.9242 2.4956 2.4956 2.4956 1.4062 1.4062 1.4062
H3 1.2053 2.4956 2.0311 2.0311 3.7492 3.1156 3.1156
H4 1.2053 2.4956 2.0311 2.0311 3.1156 3.1156 3.7492
H5 1.2053 2.4956 2.0311 2.0311 3.1156 3.7492 3.1156
H6 2.8736 1.4062 3.7492 3.1156 3.1156 2.1415 2.1415
H7 2.8736 1.4062 3.1156 3.1156 3.7492 2.1415 2.1415
H8 2.8736 1.4062 3.1156 3.7492 3.1156 2.1415 2.1415
Maximum atom distance is 3.7492Å 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 118.448 B1 P2 H7 118.448
B1 P2 H8 118.448 P2 B1 H3 103.372
P2 B1 H4 103.372 P2 B1 H5 103.372
H3 B1 H4 114.820 H3 B1 H5 114.820
H4 B1 H5 114.820 H6 P2 H7 99.185
H6 P2 H8 99.185 H7 P2 H8 99.185

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