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Geometry for BH3NH3 (borane ammonia) 1A1 C3V

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

CCSD/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 -0.9333   -0.9333 0.0000 0.0000
N2 0.0000 0.0000 0.7279   0.7279 0.0000 0.0000
H3 0.0000 -1.1703 -1.2382   -1.2382 -0.7492 -0.8991
H4 -1.0135 0.5852 -1.2382   -1.2382 -0.4040 1.0984
H5 1.0135 0.5852 -1.2382   -1.2382 1.1532 -0.1993
H6 0.0000 0.9467 1.0952   1.0952 0.6061 0.7273
H7 -0.8199 -0.4733 1.0952   1.0952 -0.9329 0.1612
H8 0.8199 -0.4733 1.0952   1.0952 0.3268 -0.8885
Atom - Atom Distances (Å)
  B1 N2 H3 H4 H5 H6 H7 H8
B1 1.6612 1.2094 1.2094 1.2094 2.2385 2.2385 2.2385
N2 1.6612 2.2880 2.2880 2.2880 1.0154 1.0154 1.0154
H3 1.2094 2.2880 2.0271 2.0271 3.1506 2.5695 2.5695
H4 1.2094 2.2880 2.0271 2.0271 2.5695 2.5695 3.1506
H5 1.2094 2.2880 2.0271 2.0271 2.5695 3.1506 2.5695
H6 2.2385 1.0154 3.1506 2.5695 2.5695 1.6397 1.6397
H7 2.2385 1.0154 2.5695 2.5695 3.1506 1.6397 1.6397
H8 2.2385 1.0154 2.5695 3.1506 2.5695 1.6397 1.6397
Maximum atom distance is 3.1506Å 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 111.203 B1 N2 H7 111.203
B1 N2 H8 111.203 N2 B1 H3 104.600
N2 B1 H4 104.600 N2 B1 H5 104.600
H3 B1 H4 113.872 H3 B1 H5 113.872
H4 B1 H5 113.872 H6 N2 H7 107.685
H6 N2 H8 107.685 H7 N2 H8 107.685

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