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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

wB97X-D/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 -1.3960   -1.3960 0.0000 0.0000
P2 0.0000 0.0000 0.5581   0.5581 0.0000 0.0000
H3 0.0000 -1.1766 -1.6828   -1.6828 -1.0400 0.5501
H4 -1.0189 0.5883 -1.6828   -1.6828 0.0436 -1.1758
H5 1.0189 0.5883 -1.6828   -1.6828 0.9964 0.6256
H6 0.0000 1.2402 1.2188   1.2188 1.0963 -0.5799
H7 -1.0741 -0.6201 1.2188   1.2188 -1.0503 -0.6595
H8 1.0741 -0.6201 1.2188   1.2188 -0.0460 1.2394
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9541 1.2110 1.2110 1.2110 2.8939 2.8939 2.8939
P2 1.9541 2.5310 2.5310 2.5310 1.4052 1.4052 1.4052
H3 1.2110 2.5310 2.0379 2.0379 3.7762 3.1436 3.1436
H4 1.2110 2.5310 2.0379 2.0379 3.1436 3.1436 3.7762
H5 1.2110 2.5310 2.0379 2.0379 3.1436 3.7762 3.1436
H6 2.8939 1.4052 3.7762 3.1436 3.1436 2.1481 2.1481
H7 2.8939 1.4052 3.1436 3.1436 3.7762 2.1481 2.1481
H8 2.8939 1.4052 3.1436 3.7762 3.1436 2.1481 2.1481
Maximum atom distance is 3.7762Å 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 118.043 B1 P2 H7 118.043
B1 P2 H8 118.043 P2 B1 H3 103.701
P2 B1 H4 103.701 P2 B1 H5 103.701
H3 B1 H4 114.573 H3 B1 H5 114.573
H4 B1 H5 114.573 H6 P2 H7 99.699
H6 P2 H8 99.699 H7 P2 H8 99.699

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