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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

PBEPBEultrafine/aug-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 -1.3886   -1.3886 0.0000 0.0000
P2 0.0000 0.0000 0.5509   0.5509 0.0000 0.0000
H3 0.0000 -1.1897 -1.6746   -1.6746 -0.4769 -1.0900
H4 -1.0303 0.5949 -1.6746   -1.6746 -0.7055 0.9580
H5 1.0303 0.5949 -1.6746   -1.6746 1.1824 0.1320
H6 0.0000 1.2606 1.2346   1.2346 0.5053 1.1549
H7 -1.0917 -0.6303 1.2346   1.2346 -1.2528 -0.1399
H8 1.0917 -0.6303 1.2346   1.2346 0.7475 -1.0150
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9395 1.2236 1.2236 1.2236 2.9103 2.9103 2.9103
P2 1.9395 2.5235 2.5235 2.5235 1.4340 1.4340 1.4340
H3 1.2236 2.5235 2.0606 2.0606 3.8035 3.1572 3.1572
H4 1.2236 2.5235 2.0606 2.0606 3.1572 3.1572 3.8035
H5 1.2236 2.5235 2.0606 2.0606 3.1572 3.8035 3.1572
H6 2.9103 1.4340 3.8035 3.1572 3.1572 2.1834 2.1834
H7 2.9103 1.4340 3.1572 3.1572 3.8035 2.1834 2.1834
H8 2.9103 1.4340 3.1572 3.8035 3.1572 2.1834 2.1834
Maximum atom distance is 3.8035Å 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 118.474 B1 P2 H7 118.474
B1 P2 H8 118.474 P2 B1 H3 103.516
P2 B1 H4 103.516 P2 B1 H5 103.516
H3 B1 H4 114.713 H3 B1 H5 114.713
H4 B1 H5 114.713 H6 P2 H7 99.152
H6 P2 H8 99.152 H7 P2 H8 99.152

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