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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

B2PLYP=FULLultrafine/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 -1.4668   -1.4668 0.0000 0.0000
P2 0.0000 0.0000 0.5867   0.5867 0.0000 0.0000
H3 0.0000 -1.1746 -1.7389   -1.7389 -0.9487 0.6926
H4 -1.0173 0.5873 -1.7389   -1.7389 -0.1255 -1.1679
H5 1.0173 0.5873 -1.7389   -1.7389 1.0742 0.4753
H6 0.0000 1.2630 1.2502   1.2502 1.0201 -0.7447
H7 -1.0938 -0.6315 1.2502   1.2502 -1.1550 -0.5110
H8 1.0938 -0.6315 1.2502   1.2502 0.1349 1.2558
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 2.0535 1.2057 1.2057 1.2057 2.9962 2.9962 2.9962
P2 2.0535 2.6053 2.6053 2.6053 1.4267 1.4267 1.4267
H3 1.2057 2.6053 2.0345 2.0345 3.8570 3.2289 3.2289
H4 1.2057 2.6053 2.0345 2.0345 3.2289 3.2289 3.8570
H5 1.2057 2.6053 2.0345 2.0345 3.2289 3.8570 3.2289
H6 2.9962 1.4267 3.8570 3.2289 3.2289 2.1876 2.1876
H7 2.9962 1.4267 3.2289 3.2289 3.8570 2.1876 2.1876
H8 2.9962 1.4267 3.2289 3.8570 3.2289 2.1876 2.1876
Maximum atom distance is 3.8570Å 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 117.715 B1 P2 H7 117.715
B1 P2 H8 117.715 P2 B1 H3 103.040
P2 B1 H4 103.040 P2 B1 H5 103.040
H3 B1 H4 115.064 H3 B1 H5 115.064
H4 B1 H5 115.064 H6 P2 H7 100.112
H6 P2 H8 100.112 H7 P2 H8 100.112

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