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Geometry for BH3NH3 (borane ammonia) 1A1 C3V

1910171554
InChI=1S/BH6N/c1-2/h1-2H3 INChIKey=PJYXJGDRFASJSB-UHFFFAOYSA-N

B2PLYP/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 -0.9364   -0.9364 0.0000 -0.0000
N2 0.0000 0.0000 0.7298   0.7298 0.0000 0.0000
H3 0.0000 -1.1706 -1.2393   -1.2393 1.1706 0.0000
H4 -1.0137 0.5853 -1.2393   -1.2393 -0.5853 1.0137
H5 1.0137 0.5853 -1.2393   -1.2393 -0.5853 -1.0137
H6 0.0000 0.9502 1.0971   1.0971 -0.9502 -0.0000
H7 -0.8229 -0.4751 1.0971   1.0971 0.4751 0.8229
H8 0.8229 -0.4751 1.0971   1.0971 0.4751 -0.8229
Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6 H7 H8
B1 1.6662 1.2091 1.2091 1.2091 2.2446 2.2446 2.2446
N2 1.6662 2.2908 2.2908 2.2908 1.0187 1.0187 1.0187
H3 1.2091 2.2908 2.0275 2.0275 3.1554 2.5729 2.5729
H4 1.2091 2.2908 2.0275 2.0275 2.5729 2.5729 3.1554
H5 1.2091 2.2908 2.0275 2.0275 2.5729 3.1554 2.5729
H6 2.2446 1.0187 3.1554 2.5729 2.5729 1.6458 1.6458
H7 2.2446 1.0187 2.5729 2.5729 3.1554 1.6458 1.6458
H8 2.2446 1.0187 2.5729 3.1554 2.5729 1.6458 1.6458
Maximum atom distance is 3.1554Å between atoms H4 and H8.
picture of borane ammonia
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 N2 H6 111.135 B1 N2 H7 111.135
B1 N2 H8 111.135 N2 B1 H3 104.508
N2 B1 H4 104.508 N2 B1 H5 104.508
H3 B1 H4 113.945 H3 B1 H5 113.945
H4 B1 H5 113.945 H6 N2 H7 107.758
H6 N2 H8 107.758 H7 N2 H8 107.758

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