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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

QCISD/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 -1.4079   -1.4079 -0.0000 0.0000
P2 0.0000 0.0000 0.5634   0.5634 0.0000 0.0000
H3 0.0000 -1.1730 -1.6877   -1.6877 1.1730 -0.0000
H4 -1.0158 0.5865 -1.6877   -1.6877 -0.5865 1.0158
H5 1.0158 0.5865 -1.6877   -1.6877 -0.5865 -1.0158
H6 0.0000 1.2443 1.2172   1.2172 -1.2443 0.0000
H7 -1.0776 -0.6221 1.2172   1.2172 0.6221 1.0776
H8 1.0776 -0.6221 1.2172   1.2172 0.6221 -1.0776
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9712 1.2059 1.2059 1.2059 2.9050 2.9050 2.9050
P2 1.9712 2.5384 2.5384 2.5384 1.4056 1.4056 1.4056
H3 1.2059 2.5384 2.0317 2.0317 3.7790 3.1469 3.1469
H4 1.2059 2.5384 2.0317 2.0317 3.1469 3.1469 3.7790
H5 1.2059 2.5384 2.0317 2.0317 3.1469 3.7790 3.1469
H6 2.9050 1.4056 3.7790 3.1469 3.1469 2.1551 2.1551
H7 2.9050 1.4056 3.1469 3.1469 3.7790 2.1551 2.1551
H8 2.9050 1.4056 3.1469 3.7790 3.1469 2.1551 2.1551
Maximum atom distance is 3.7790Å 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 117.718 B1 P2 H7 117.718
B1 P2 H8 117.718 P2 B1 H3 103.419
P2 B1 H4 103.419 P2 B1 H5 103.419
H3 B1 H4 114.785 H3 B1 H5 114.785
H4 B1 H5 114.785 H6 P2 H7 100.107
H6 P2 H8 100.107 H7 P2 H8 100.107

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