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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

PBEPBE/TZVP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.3829   0.0000 1.3829 -0.0000
P2 0.0000 0.0000 0.5493   0.0000 -0.5493 0.0000
H3 0.0000 -1.1799 -1.6717   -1.1799 1.6717 -0.0000
H4 -1.0218 0.5899 -1.6717   0.5899 1.6717 1.0218
H5 1.0218 0.5899 -1.6717   0.5899 1.6717 -1.0218
H6 0.0000 1.2534 1.2301   1.2534 -1.2301 0.0000
H7 -1.0855 -0.6267 1.2301   -0.6267 -1.2301 1.0855
H8 1.0855 -0.6267 1.2301   -0.6267 -1.2301 -1.0855
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9322 1.2147 1.2147 1.2147 2.8980 2.8980 2.8980
P2 1.9322 2.5150 2.5150 2.5150 1.4263 1.4263 1.4263
H3 1.2147 2.5150 2.0436 2.0436 3.7870 3.1472 3.1472
H4 1.2147 2.5150 2.0436 2.0436 3.1472 3.1472 3.7870
H5 1.2147 2.5150 2.0436 2.0436 3.1472 3.7870 3.1472
H6 2.8980 1.4263 3.7870 3.1472 3.1472 2.1709 2.1709
H7 2.8980 1.4263 3.1472 3.1472 3.7870 2.1709 2.1709
H8 2.8980 1.4263 3.1472 3.7870 3.1472 2.1709 2.1709
Maximum atom distance is 3.7870Å 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 118.508 B1 P2 H7 118.508
B1 P2 H8 118.508 P2 B1 H3 103.755
P2 B1 H4 103.755 P2 B1 H5 103.755
H3 B1 H4 114.532 H3 B1 H5 114.532
H4 B1 H5 114.532 H6 P2 H7 99.108
H6 P2 H8 99.108 H7 P2 H8 99.108

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