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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

PBEPBEultrafine/3-21G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4283   -1.4283 0.0000 0.0000
P2 0.0000 0.0000 0.5701   0.5701 0.0000 0.0000
H3 0.0000 -1.1826 -1.7164   -1.7164 -0.3527 -1.1288
H4 -1.0242 0.5913 -1.7164   -1.7164 -0.8012 0.8699
H5 1.0242 0.5913 -1.7164   -1.7164 1.1539 0.2589
H6 0.0000 1.2680 1.2464   1.2464 0.3782 1.2103
H7 -1.0981 -0.6340 1.2464   1.2464 -1.2373 -0.2776
H8 1.0981 -0.6340 1.2464   1.2464 0.8590 -0.9327
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9984 1.2172 1.2172 1.2172 2.9601 2.9601 2.9601
P2 1.9984 2.5742 2.5742 2.5742 1.4371 1.4371 1.4371
H3 1.2172 2.5742 2.0484 2.0484 3.8450 3.2070 3.2070
H4 1.2172 2.5742 2.0484 2.0484 3.2070 3.2070 3.8450
H5 1.2172 2.5742 2.0484 2.0484 3.2070 3.8450 3.2070
H6 2.9601 1.4371 3.8450 3.2070 3.2070 2.1963 2.1963
H7 2.9601 1.4371 3.2070 3.2070 3.8450 2.1963 2.1963
H8 2.9601 1.4371 3.2070 3.8450 3.2070 2.1963 2.1963
Maximum atom distance is 3.8450Å 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 118.074 B1 P2 H7 118.074
B1 P2 H8 118.074 P2 B1 H3 103.690
P2 B1 H4 103.690 P2 B1 H5 103.690
H3 B1 H4 114.581 H3 B1 H5 114.581
H4 B1 H5 114.581 H6 P2 H7 99.659
H6 P2 H8 99.659 H7 P2 H8 99.659

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