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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B2PLYP=FULL/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 -1.3972   -1.3972 0.0000 0.0000
P2 0.0000 0.0000 0.5581   0.5581 0.0000 0.0000
H3 0.0000 -1.1722 -1.6824   -1.6824 -0.8290 -0.8288
H4 -1.0152 0.5861 -1.6824   -1.6824 1.1322 -0.3035
H5 1.0152 0.5861 -1.6824   -1.6824 -0.3033 1.1323
H6 0.0000 1.2401 1.2203   1.2203 0.8770 0.8768
H7 -1.0740 -0.6201 1.2203   1.2203 0.3208 -1.1979
H8 1.0740 -0.6201 1.2203   1.2203 -1.1978 0.3211
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9553 1.2064 1.2064 1.2064 2.8964 2.8964 2.8964
P2 1.9553 2.5287 2.5287 2.5287 1.4058 1.4058 1.4058
H3 1.2064 2.5287 2.0303 2.0303 3.7743 3.1439 3.1439
H4 1.2064 2.5287 2.0303 2.0303 3.1439 3.1439 3.7743
H5 1.2064 2.5287 2.0303 2.0303 3.1439 3.7743 3.1439
H6 2.8964 1.4058 3.7743 3.1439 3.1439 2.1480 2.1480
H7 2.8964 1.4058 3.1439 3.1439 3.7743 2.1480 2.1480
H8 2.8964 1.4058 3.1439 3.7743 3.1439 2.1480 2.1480
Maximum atom distance is 3.7743Å 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 118.099 B1 P2 H7 118.099
B1 P2 H8 118.099 P2 B1 H3 103.678
P2 B1 H4 103.678 P2 B1 H5 103.678
H3 B1 H4 114.591 H3 B1 H5 114.591
H4 B1 H5 114.591 H6 P2 H7 99.628
H6 P2 H8 99.628 H7 P2 H8 99.628

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