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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B3LYP/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4050   -1.4050 0.0000 0.0000
P2 0.0000 0.0000 0.5599   0.5599 0.0000 0.0000
H3 0.0000 -1.1815 -1.6870   -1.6870 -0.4660 -1.0857
H4 -1.0232 0.5907 -1.6870   -1.6870 -0.7073 0.9464
H5 1.0232 0.5907 -1.6870   -1.6870 1.1732 0.1393
H6 0.0000 1.2546 1.2293   1.2293 0.4948 1.1529
H7 -1.0865 -0.6273 1.2293   1.2293 -1.2459 -0.1479
H8 1.0865 -0.6273 1.2293   1.2293 0.7511 -1.0050
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9649 1.2147 1.2147 1.2147 2.9178 2.9178 2.9178
P2 1.9649 2.5386 2.5386 2.5386 1.4220 1.4220 1.4220
H3 1.2147 2.5386 2.0464 2.0464 3.7999 3.1611 3.1611
H4 1.2147 2.5386 2.0464 2.0464 3.1611 3.1611 3.7999
H5 1.2147 2.5386 2.0464 2.0464 3.1611 3.7999 3.1611
H6 2.9178 1.4220 3.7999 3.1611 3.1611 2.1731 2.1731
H7 2.9178 1.4220 3.1611 3.1611 3.7999 2.1731 2.1731
H8 2.9178 1.4220 3.1611 3.7999 3.1611 2.1731 2.1731
Maximum atom distance is 3.7999Å 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 118.081 B1 P2 H7 118.081
B1 P2 H8 118.081 P2 B1 H3 103.427
P2 B1 H4 103.427 P2 B1 H5 103.427
H3 B1 H4 114.779 H3 B1 H5 114.779
H4 B1 H5 114.779 H6 P2 H7 99.650
H6 P2 H8 99.650 H7 P2 H8 99.650

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