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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

M06-2X/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -1.4018   -1.4018 0.0000 0.0000
P2 0.0000 0.0000 0.5588   0.5588 0.0000 0.0000
H3 0.0000 -1.1738 -1.6769   -1.6769 -0.5249 -1.0498
H4 -1.0165 0.5869 -1.6769   -1.6769 -0.6467 0.9795
H5 1.0165 0.5869 -1.6769   -1.6769 1.1717 0.0703
H6 0.0000 1.2399 1.2193   1.2193 0.5545 1.1090
H7 -1.0738 -0.6200 1.2193   1.2193 -1.2377 -0.0743
H8 1.0738 -0.6200 1.2193   1.2193 0.6832 -1.0347
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9606 1.2056 1.2056 1.2056 2.8996 2.8996 2.8996
P2 1.9606 2.5250 2.5250 2.5250 1.4049 1.4049 1.4049
H3 1.2056 2.5250 2.0330 2.0330 3.7701 3.1381 3.1381
H4 1.2056 2.5250 2.0330 2.0330 3.1381 3.1381 3.7701
H5 1.2056 2.5250 2.0330 2.0330 3.1381 3.7701 3.1381
H6 2.8996 1.4049 3.7701 3.1381 3.1381 2.1476 2.1476
H7 2.8996 1.4049 3.1381 3.1381 3.7701 2.1476 2.1476
H8 2.8996 1.4049 3.1381 3.7701 3.1381 2.1476 2.1476
Maximum atom distance is 3.7701Å 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 118.044 B1 P2 H7 118.044
B1 P2 H8 118.044 P2 B1 H3 103.190
P2 B1 H4 103.190 P2 B1 H5 103.190
H3 B1 H4 114.955 H3 B1 H5 114.955
H4 B1 H5 114.955 H6 P2 H7 99.697
H6 P2 H8 99.697 H7 P2 H8 99.697

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