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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

QCISD(T)/TZVP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4062   0.0000 1.4062 0.0000
P2 0.0000 0.0000 0.5621   0.0000 -0.5621 -0.0000
H3 0.0000 -1.1743 -1.6853   -1.1743 1.6853 0.0000
H4 -1.0170 0.5872 -1.6853   0.5872 1.6853 1.0170
H5 1.0170 0.5872 -1.6853   0.5872 1.6853 -1.0170
H6 0.0000 1.2447 1.2185   1.2447 -1.2185 -0.0000
H7 -1.0779 -0.6223 1.2185   -0.6223 -1.2185 1.0779
H8 1.0779 -0.6223 1.2185   -0.6223 -1.2185 -1.0779
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9683 1.2070 1.2070 1.2070 2.9049 2.9049 2.9049
P2 1.9683 2.5357 2.5357 2.5357 1.4072 1.4072 1.4072
H3 1.2070 2.5357 2.0340 2.0340 3.7793 3.1462 3.1462
H4 1.2070 2.5357 2.0340 2.0340 3.1462 3.1462 3.7793
H5 1.2070 2.5357 2.0340 2.0340 3.1462 3.7793 3.1462
H6 2.9049 1.4072 3.7793 3.1462 3.1462 2.1558 2.1558
H7 2.9049 1.4072 3.1462 3.1462 3.7793 2.1558 2.1558
H8 2.9049 1.4072 3.1462 3.7793 3.1462 2.1558 2.1558
Maximum atom distance is 3.7793Å 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 117.806 B1 P2 H7 117.806
B1 P2 H8 117.806 P2 B1 H3 103.368
P2 B1 H4 103.368 P2 B1 H5 103.368
H3 B1 H4 114.823 H3 B1 H5 114.823
H4 B1 H5 114.823 H6 P2 H7 99.997
H6 P2 H8 99.997 H7 P2 H8 99.997

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