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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

PBE1PBE/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 -1.3735   0.0000 -1.3735 0.0000
P2 0.0000 0.0000 0.5512   0.0000 0.5512 0.0000
H3 0.0000 -1.1720 -1.6822   -1.1720 -1.6822 0.0000
H4 -1.0150 0.5860 -1.6822   0.5860 -1.6822 -1.0150
H5 1.0150 0.5860 -1.6822   0.5860 -1.6822 1.0150
H6 0.0000 1.2422 1.2153   1.2422 1.2153 0.0000
H7 -1.0758 -0.6211 1.2153   -0.6211 1.2153 -1.0758
H8 1.0758 -0.6211 1.2153   -0.6211 1.2153 1.0758
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9247 1.2120 1.2120 1.2120 2.8713 2.8713 2.8713
P2 1.9247 2.5223 2.5223 2.5223 1.4085 1.4085 1.4085
H3 1.2120 2.5223 2.0300 2.0300 3.7715 3.1395 3.1395
H4 1.2120 2.5223 2.0300 2.0300 3.1395 3.1395 3.7715
H5 1.2120 2.5223 2.0300 2.0300 3.1395 3.7715 3.1395
H6 2.8713 1.4085 3.7715 3.1395 3.1395 2.1515 2.1515
H7 2.8713 1.4085 3.1395 3.1395 3.7715 2.1515 2.1515
H8 2.8713 1.4085 3.1395 3.7715 3.1395 2.1515 2.1515
Maximum atom distance is 3.7715Å 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 118.129 B1 P2 H7 118.129
B1 P2 H8 118.129 P2 B1 H3 104.759
P2 B1 H4 104.759 P2 B1 H5 104.759
H3 B1 H4 113.744 H3 B1 H5 113.744
H4 B1 H5 113.744 H6 P2 H7 99.589
H6 P2 H8 99.589 H7 P2 H8 99.589

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