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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B2PLYP=FULL/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 -1.4024   -1.4024 0.0000 0.0000
P2 0.0000 0.0000 0.5590   0.5590 0.0000 0.0000
H3 0.0000 -1.1843 -1.6815   -1.6815 -0.3711 -1.1246
H4 -1.0256 0.5921 -1.6815   -1.6815 -0.7884 0.8837
H5 1.0256 0.5921 -1.6815   -1.6815 1.1595 0.2410
H6 0.0000 1.2506 1.2240   1.2240 0.3919 1.1877
H7 -1.0831 -0.6253 1.2240   1.2240 -1.2245 -0.2545
H8 1.0831 -0.6253 1.2240   1.2240 0.8326 -0.9332
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9613 1.2167 1.2167 1.2167 2.9089 2.9089 2.9089
P2 1.9613 2.5342 2.5342 2.5342 1.4164 1.4164 1.4164
H3 1.2167 2.5342 2.0512 2.0512 3.7909 3.1508 3.1508
H4 1.2167 2.5342 2.0512 2.0512 3.1508 3.1508 3.7909
H5 1.2167 2.5342 2.0512 2.0512 3.1508 3.7909 3.1508
H6 2.9089 1.4164 3.7909 3.1508 3.1508 2.1662 2.1662
H7 2.9089 1.4164 3.1508 3.1508 3.7909 2.1662 2.1662
H8 2.9089 1.4164 3.1508 3.7909 3.1508 2.1662 2.1662
Maximum atom distance is 3.7909Å 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 118.001 B1 P2 H7 118.001
B1 P2 H8 118.001 P2 B1 H3 103.264
P2 B1 H4 103.264 P2 B1 H5 103.264
H3 B1 H4 114.900 H3 B1 H5 114.900
H4 B1 H5 114.900 H6 P2 H7 99.751
H6 P2 H8 99.751 H7 P2 H8 99.751

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