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Geometry for BH3NH3 (borane ammonia) 1A1 C3V

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

MP2/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -0.9256   -0.9256 0.0000 0.0000
N2 0.0000 0.0000 0.7242   0.7242 0.0000 0.0000
H3 0.0000 -1.1655 -1.2351   -1.2351 -0.4783 -1.0628
H4 -1.0094 0.5828 -1.2351   -1.2351 -0.6813 0.9456
H5 1.0094 0.5828 -1.2351   -1.2351 1.1596 0.1172
H6 0.0000 0.9458 1.0879   1.0879 0.3881 0.8624
H7 -0.8190 -0.4729 1.0879   1.0879 -0.9410 -0.0951
H8 0.8190 -0.4729 1.0879   1.0879 0.5529 -0.7673
Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6 H7 H8
B1 1.6498 1.2059 1.2059 1.2059 2.2245 2.2245 2.2245
N2 1.6498 2.2797 2.2798 2.2798 1.0133 1.0133 1.0133
H3 1.2059 2.2797 2.0187 2.0187 3.1390 2.5587 2.5587
H4 1.2059 2.2798 2.0187 2.0187 2.5587 2.5587 3.1390
H5 1.2059 2.2798 2.0187 2.0187 2.5587 3.1390 2.5587
H6 2.2245 1.0133 3.1390 2.5587 2.5587 1.6381 1.6381
H7 2.2245 1.0133 2.5587 2.5587 3.1390 1.6381 1.6381
H8 2.2245 1.0133 2.5587 3.1390 2.5587 1.6381 1.6381
Maximum atom distance is 3.1390Å 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 111.033 B1 N2 H7 111.033
B1 N2 H8 111.033 N2 B1 H3 104.870
N2 B1 H4 104.870 N2 B1 H5 104.870
H3 B1 H4 113.654 H3 B1 H5 113.654
H4 B1 H5 113.654 H6 N2 H7 107.865
H6 N2 H8 107.865 H7 N2 H8 107.865

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