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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B2PLYP=FULLultrafine/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 -1.3933   0.0000 1.3933 0.0000
P2 0.0000 0.0000 0.5594   0.0000 -0.5594 -0.0000
H3 0.0000 -1.1708 -1.6912   -1.1708 1.6912 0.0000
H4 -1.0139 0.5854 -1.6912   0.5854 1.6912 1.0139
H5 1.0139 0.5854 -1.6912   0.5854 1.6912 -1.0139
H6 0.0000 1.2390 1.2164   1.2390 -1.2164 -0.0000
H7 -1.0730 -0.6195 1.2164   -0.6195 -1.2164 1.0730
H8 1.0730 -0.6195 1.2164   -0.6195 -1.2164 -1.0730
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9527 1.2081 1.2081 1.2081 2.8888 2.8888 2.8888
P2 1.9527 2.5369 2.5369 2.5369 1.4024 1.4024 1.4024
H3 1.2081 2.5369 2.0278 2.0278 3.7764 3.1479 3.1479
H4 1.2081 2.5369 2.0278 2.0278 3.1479 3.1479 3.7764
H5 1.2081 2.5369 2.0278 2.0278 3.1479 3.7764 3.1479
H6 2.8888 1.4024 3.7764 3.1479 3.1479 2.1460 2.1460
H7 2.8888 1.4024 3.1479 3.1479 3.7764 2.1460 2.1460
H8 2.8888 1.4024 3.1479 3.7764 3.1479 2.1460 2.1460
Maximum atom distance is 3.7764Å 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 117.934 B1 P2 H7 117.934
B1 P2 H8 117.934 P2 B1 H3 104.276
P2 B1 H4 104.276 P2 B1 H5 104.276
H3 B1 H4 114.128 H3 B1 H5 114.128
H4 B1 H5 114.128 H6 P2 H7 99.836
H6 P2 H8 99.836 H7 P2 H8 99.836

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