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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

M06-2X/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3926   -1.3926 -0.0000 0.0000
P2 0.0000 0.0000 0.5556   0.5556 0.0000 0.0000
H3 0.0000 -1.1706 -1.6736   -1.6736 1.1706 -0.0000
H4 -1.0138 0.5853 -1.6736   -1.6736 -0.5853 1.0138
H5 1.0138 0.5853 -1.6736   -1.6736 -0.5853 -1.0138
H6 0.0000 1.2379 1.2169   1.2169 -1.2379 0.0000
H7 -1.0721 -0.6190 1.2169   1.2169 0.6190 1.0721
H8 1.0721 -0.6190 1.2169   1.2169 0.6190 -1.0721
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9482 1.2039 1.2039 1.2039 2.8882 2.8882 2.8882
P2 1.9482 2.5178 2.5178 2.5178 1.4035 1.4035 1.4035
H3 1.2039 2.5178 2.0276 2.0276 3.7624 3.1318 3.1318
H4 1.2039 2.5178 2.0276 2.0276 3.1318 3.1318 3.7624
H5 1.2039 2.5178 2.0276 2.0276 3.1318 3.7624 3.1318
H6 2.8882 1.4035 3.7624 3.1318 3.1318 2.1441 2.1441
H7 2.8882 1.4035 3.1318 3.1318 3.7624 2.1441 2.1441
H8 2.8882 1.4035 3.1318 3.7624 3.1318 2.1441 2.1441
Maximum atom distance is 3.7624Å 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 118.112 B1 P2 H7 118.112
B1 P2 H8 118.112 P2 B1 H3 103.497
P2 B1 H4 103.497 P2 B1 H5 103.497
H3 B1 H4 114.727 H3 B1 H5 114.727
H4 B1 H5 114.726 H6 P2 H7 99.611
H6 P2 H8 99.611 H7 P2 H8 99.611

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