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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

PBEPBEultrafine/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3847   -1.3847 0.0000 0.0000
P2 0.0000 0.0000 0.5494   0.5494 0.0000 0.0000
H3 0.0000 -1.1830 -1.6750   -1.6750 -0.3528 -1.1291
H4 -1.0245 0.5915 -1.6750   -1.6750 -0.8014 0.8701
H5 1.0245 0.5915 -1.6750   -1.6750 1.1543 0.2590
H6 0.0000 1.2476 1.2357   1.2357 0.3721 1.1908
H7 -1.0804 -0.6238 1.2357   1.2357 -1.2173 -0.2731
H8 1.0804 -0.6238 1.2357   1.2357 0.8452 -0.9176
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9341 1.2181 1.2181 1.2181 2.9022 2.9022 2.9022
P2 1.9341 2.5194 2.5194 2.5194 1.4238 1.4238 1.4238
H3 1.2181 2.5194 2.0490 2.0490 3.7921 3.1547 3.1547
H4 1.2181 2.5194 2.0490 2.0490 3.1547 3.1547 3.7921
H5 1.2181 2.5194 2.0490 2.0490 3.1547 3.7921 3.1547
H6 2.9022 1.4238 3.7921 3.1547 3.1547 2.1608 2.1608
H7 2.9022 1.4238 3.1547 3.1547 3.7921 2.1608 2.1608
H8 2.9022 1.4238 3.1547 3.7921 3.1547 2.1608 2.1608
Maximum atom distance is 3.7921Å 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 118.814 B1 P2 H7 118.814
B1 P2 H8 118.814 P2 B1 H3 103.789
P2 B1 H4 103.789 P2 B1 H5 103.789
H3 B1 H4 114.506 H3 B1 H5 114.506
H4 B1 H5 114.506 H6 P2 H7 98.717
H6 P2 H8 98.717 H7 P2 H8 98.717

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