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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

mPW1PW91/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3854   -1.3854 0.0000 0.0000
P2 0.0000 0.0000 0.5527   0.5527 0.0000 0.0000
H3 0.0000 -1.1746 -1.6745   -1.6745 0.8306 -0.8306
H4 -1.0172 0.5873 -1.6745   -1.6745 -1.1346 -0.3040
H5 1.0172 0.5873 -1.6745   -1.6745 0.3040 1.1346
H6 0.0000 1.2395 1.2202   1.2202 -0.8765 0.8765
H7 -1.0735 -0.6198 1.2202   1.2202 -0.3208 -1.1973
H8 1.0735 -0.6198 1.2202   1.2202 1.1973 0.3208
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9381 1.2097 1.2097 1.2097 2.8854 2.8854 2.8854
P2 1.9381 2.5179 2.5179 2.5179 1.4078 1.4078 1.4078
H3 1.2097 2.5179 2.0345 2.0345 3.7692 3.1368 3.1368
H4 1.2097 2.5179 2.0345 2.0345 3.1368 3.1368 3.7692
H5 1.2097 2.5179 2.0345 2.0345 3.1368 3.7692 3.1368
H6 2.8854 1.4078 3.7692 3.1368 3.1368 2.1470 2.1470
H7 2.8854 1.4078 3.1368 3.1368 3.7692 2.1470 2.1470
H8 2.8854 1.4078 3.1368 3.7692 3.1368 2.1470 2.1470
Maximum atom distance is 3.7692Å 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 118.302 B1 P2 H7 118.302
B1 P2 H8 118.302 P2 B1 H3 103.827
P2 B1 H4 103.827 P2 B1 H5 103.827
H3 B1 H4 114.477 H3 B1 H5 114.477
H4 B1 H5 114.477 H6 P2 H7 99.370
H6 P2 H8 99.370 H7 P2 H8 99.370

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