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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

PBEPBE/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3761   -1.3761 -0.0000 0.0000
P2 0.0000 0.0000 0.5465   0.5465 0.0000 0.0000
H3 0.0000 -1.1788 -1.6641   -1.6641 1.1788 -0.0000
H4 -1.0209 0.5894 -1.6641   -1.6641 -0.5894 1.0209
H5 1.0209 0.5894 -1.6641   -1.6641 -0.5894 -1.0209
H6 0.0000 1.2497 1.2250   1.2250 -1.2497 0.0000
H7 -1.0823 -0.6248 1.2250   1.2250 0.6248 1.0823
H8 1.0823 -0.6248 1.2250   1.2250 0.6248 -1.0823
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9226 1.2135 1.2135 1.2135 2.8857 2.8857 2.8857
P2 1.9226 2.5053 2.5053 2.5053 1.4220 1.4220 1.4220
H3 1.2135 2.5053 2.0418 2.0418 3.7742 3.1345 3.1345
H4 1.2135 2.5053 2.0418 2.0418 3.1345 3.1345 3.7742
H5 1.2135 2.5053 2.0418 2.0418 3.1345 3.7742 3.1345
H6 2.8857 1.4220 3.7742 3.1345 3.1345 2.1645 2.1645
H7 2.8857 1.4220 3.1345 3.1345 3.7742 2.1645 2.1645
H8 2.8857 1.4220 3.1345 3.7742 3.1345 2.1645 2.1645
Maximum atom distance is 3.7742Å between atoms H4 and H8.
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 118.499 B1 P2 H7 118.499
B1 P2 H8 118.499 P2 B1 H3 103.730
P2 B1 H4 103.730 P2 B1 H5 103.730
H3 B1 H4 114.551 H3 B1 H5 114.551
H4 B1 H5 114.551 H6 P2 H7 99.120
H6 P2 H8 99.120 H7 P2 H8 99.120

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