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Geometry for BH3NH3 (borane ammonia) 1A1 C3V

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

CCD/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 -0.9359   -0.9359 0.0000 0.0000
N2 0.0000 0.0000 0.7295   0.7295 0.0000 0.0000
H3 0.0000 -1.1677 -1.2380   -1.2380 -1.1677 0.0000
H4 -1.0113 0.5839 -1.2380   -1.2380 0.5839 -1.0113
H5 1.0113 0.5839 -1.2380   -1.2380 0.5839 1.0113
H6 0.0000 0.9467 1.0958   1.0958 0.9467 0.0000
H7 -0.8199 -0.4734 1.0958   1.0958 -0.4734 -0.8199
H8 0.8199 -0.4734 1.0958   1.0958 -0.4734 0.8199
Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6 H7 H8
B1 1.6654 1.2061 1.2061 1.2061 2.2414 2.2414 2.2414
N2 1.6654 2.2879 2.2879 2.2879 1.0151 1.0151 1.0151
H3 1.2061 2.2879 2.0225 2.0225 3.1492 2.5692 2.5692
H4 1.2061 2.2879 2.0225 2.0225 2.5692 2.5692 3.1492
H5 1.2061 2.2879 2.0225 2.0225 2.5692 3.1492 2.5692
H6 2.2414 1.0151 3.1492 2.5692 2.5692 1.6397 1.6397
H7 2.2414 1.0151 2.5692 2.5692 3.1492 1.6397 1.6397
H8 2.2414 1.0151 2.5692 3.1492 2.5692 1.6397 1.6397
Maximum atom distance is 3.1492Å between atoms H3 and H6.
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 111.150 B1 N2 H7 111.150
B1 N2 H8 111.150 N2 B1 H3 104.504
N2 B1 H4 104.504 N2 B1 H5 104.504
H3 B1 H4 113.949 H3 B1 H5 113.949
H4 B1 H5 113.949 H6 N2 H7 107.742
H6 N2 H8 107.742 H7 N2 H8 107.742

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