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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B3PW91/daug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3901   -1.3901 0.0000 0.0000
P2 0.0000 0.0000 0.5535   0.5535 0.0000 0.0000
H3 0.0000 -1.1823 -1.6750   -1.6750 -0.9551 0.6969
H4 -1.0239 0.5911 -1.6750   -1.6750 -0.1260 -1.1756
H5 1.0239 0.5911 -1.6750   -1.6750 1.0810 0.4787
H6 0.0000 1.2541 1.2240   1.2240 1.0131 -0.7392
H7 -1.0861 -0.6270 1.2240   1.2240 -1.1467 -0.5077
H8 1.0861 -0.6270 1.2240   1.2240 0.1336 1.2469
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9436 1.2161 1.2161 1.2161 2.8993 2.8993 2.8993
P2 1.9436 2.5227 2.5227 2.5227 1.4221 1.4221 1.4221
H3 1.2161 2.5227 2.0478 2.0478 3.7868 3.1452 3.1452
H4 1.2161 2.5227 2.0478 2.0478 3.1452 3.1452 3.7868
H5 1.2161 2.5227 2.0478 2.0478 3.1452 3.7868 3.1452
H6 2.8993 1.4221 3.7868 3.1452 3.1452 2.1721 2.1721
H7 2.8993 1.4221 3.1452 3.1452 3.7868 2.1721 2.1721
H8 2.8993 1.4221 3.1452 3.7868 3.1452 2.1721 2.1721
Maximum atom distance is 3.7868Å 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 118.131 B1 P2 H7 118.131
B1 P2 H8 118.131 P2 B1 H3 103.550
P2 B1 H4 103.550 P2 B1 H5 103.550
H3 B1 H4 114.687 H3 B1 H5 114.687
H4 B1 H5 114.687 H6 P2 H7 99.587
H6 P2 H8 99.587 H7 P2 H8 99.587

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