return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for NHF2 (difluoramine) 1A' CS

1910171554
InChI=1S/F2HN/c1-3-2/h3H INChIKey=ULFHSQLFQYTZLS-UHFFFAOYSA-N

HF/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0364 0.5879 0.0000   0.0728 0.5834 0.0364
H2 -0.9103 0.9488 0.0000   0.1175 0.9415 -0.9103
F3 0.0364 -0.2813 1.1014   1.0581 -0.4156 0.0364
F4 0.0364 -0.2813 -1.1014   -1.1278 -0.1428 0.0364
Atom - Atom Distances (Å)
  N1 H2 F3 F4
N1 1.0131 1.4031 1.4031
H2 1.0131 1.9033 1.9033
F3 1.4031 1.9033 2.2028
F4 1.4031 1.9033 2.2028
Maximum atom distance is 2.2028Å between atoms F3 and F4.
picture of difluoramine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F3 N1 F4 103.439
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 N1 F3 102.751 H2 N1 F4 102.751

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