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Geometry for BH3PH3 (borane phosphine) 1A1 C3V

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

MP3=FULL/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 -1.4026   0.0000 1.4026 0.0000
P2 0.0000 0.0000 0.5609   0.0000 -0.5609 -0.0000
H3 0.0000 -1.1691 -1.6815   -1.1691 1.6815 0.0000
H4 -1.0125 0.5846 -1.6815   0.5846 1.6815 1.0125
H5 1.0125 0.5846 -1.6815   0.5846 1.6815 -1.0125
H6 0.0000 1.2416 1.2145   1.2416 -1.2145 -0.0000
H7 -1.0753 -0.6208 1.2145   -0.6208 -1.2145 1.0753
H8 1.0753 -0.6208 1.2145   -0.6208 -1.2145 -1.0753
Atom - Atom Distances (Å)
  B1 P2 H3 H4 H5 H6 H7 H8
B1 1.9635 1.2019 1.2019 1.2019 2.8967 2.8967 2.8967
P2 1.9635 2.5289 2.5289 2.5289 1.4032 1.4032 1.4032
H3 1.2019 2.5289 2.0250 2.0250 3.7681 3.1375 3.1375
H4 1.2019 2.5289 2.0250 2.0250 3.1375 3.1375 3.7681
H5 1.2019 2.5289 2.0250 2.0250 3.1375 3.7681 3.1375
H6 2.8967 1.4032 3.7681 3.1375 3.1375 2.1506 2.1506
H7 2.8967 1.4032 3.1375 3.1375 3.7681 2.1506 2.1506
H8 2.8967 1.4032 3.1375 3.7681 3.1375 2.1506 2.1506
Maximum atom distance is 3.7681Å 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 117.763 B1 P2 H7 117.763
B1 P2 H8 117.763 P2 B1 H3 103.416
P2 B1 H4 103.416 P2 B1 H5 103.416
H3 B1 H4 114.788 H3 B1 H5 114.788
H4 B1 H5 114.788 H6 P2 H7 100.051
H6 P2 H8 100.051 H7 P2 H8 100.051

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