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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B3LYP/STO-3G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4146   -1.4146 0.0000 0.0000
P2 0.0000 0.0000 0.5642   0.5642 0.0000 0.0000
H3 0.0000 -1.1356 -1.6958   -1.6958 -1.1356 0.0000
H4 -0.9835 0.5678 -1.6958   -1.6958 0.5678 -0.9835
H5 0.9835 0.5678 -1.6958   -1.6958 0.5678 0.9835
H6 0.0000 1.2310 1.2324   1.2324 1.2310 0.0000
H7 -1.0661 -0.6155 1.2324   1.2324 -0.6155 -1.0661
H8 1.0661 -0.6155 1.2324   1.2324 -0.6155 1.0661
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9789 1.1699 1.1699 1.1699 2.9193 2.9193 2.9193
P2 1.9789 2.5293 2.5293 2.5293 1.4006 1.4006 1.4006
H3 1.1699 2.5293 1.9670 1.9670 3.7650 3.1593 3.1593
H4 1.1699 2.5293 1.9670 1.9670 3.1593 3.1593 3.7650
H5 1.1699 2.5293 1.9670 1.9670 3.1593 3.7650 3.1593
H6 2.9193 1.4006 3.7650 3.1593 3.1593 2.1322 2.1322
H7 2.9193 1.4006 3.1593 3.1593 3.7650 2.1322 2.1322
H8 2.9193 1.4006 3.1593 3.7650 3.1593 2.1322 2.1322
Maximum atom distance is 3.7650Å 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 118.492 B1 P2 H7 118.492
B1 P2 H8 118.492 P2 B1 H3 103.903
P2 B1 H4 103.903 P2 B1 H5 103.903
H3 B1 H4 114.419 H3 B1 H5 114.419
H4 B1 H5 114.418 H6 P2 H7 99.129
H6 P2 H8 99.129 H7 P2 H8 99.129

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