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Geometry for BH3NH3 (borane ammonia) 1A1 C3V

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

HSEh1PBE/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -0.9196   -0.9196 0.0000 0.0000
N2 0.0000 0.0000 0.7206   0.7206 0.0000 0.0000
H3 0.0000 -1.1714 -1.2326   -1.2326 -0.2389 -1.1468
H4 -1.0145 0.5857 -1.2326   -1.2326 -0.8737 0.7803
H5 1.0145 0.5857 -1.2326   -1.2326 1.1126 0.3665
H6 0.0000 0.9478 1.0838   1.0838 0.1933 0.9278
H7 -0.8208 -0.4739 1.0838   1.0838 -0.9002 -0.2965
H8 0.8208 -0.4739 1.0838   1.0838 0.7069 -0.6313
Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6 H7 H8
B1 1.6402 1.2125 1.2125 1.2125 2.2163 2.2163 2.2163
N2 1.6402 2.2775 2.2775 2.2775 1.0150 1.0150 1.0150
H3 1.2125 2.2775 2.0290 2.0290 3.1395 2.5546 2.5546
H4 1.2125 2.2775 2.0290 2.0290 2.5546 2.5546 3.1395
H5 1.2125 2.2775 2.0290 2.0290 2.5546 3.1395 2.5546
H6 2.2163 1.0150 3.1395 2.5546 2.5546 1.6416 1.6416
H7 2.2163 1.0150 2.5546 2.5546 3.1395 1.6416 1.6416
H8 2.2163 1.0150 2.5546 3.1395 2.5546 1.6416 1.6416
Maximum atom distance is 3.1395Å 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 110.969 B1 N2 H7 110.969
B1 N2 H8 110.969 N2 B1 H3 104.959
N2 B1 H4 104.959 N2 B1 H5 104.959
H3 B1 H4 113.581 H3 B1 H5 113.581
H4 B1 H5 113.581 H6 N2 H7 107.933
H6 N2 H8 107.933 H7 N2 H8 107.933

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