|
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
QCISD/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0376 |
0.5825 |
0.0000 |
|
0.0000 |
0.5739 |
0.1062 |
H2 |
-0.9399 |
0.8861 |
0.0000 |
|
0.0000 |
0.9910 |
-0.8286 |
F3 |
0.0376 |
-0.2757 |
1.0890 |
|
1.0890 |
-0.2783 |
0.0047 |
F4 |
0.0376 |
-0.2757 |
-1.0890 |
|
-1.0890 |
-0.2783 |
0.0047 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
F3 |
F4 |
N1 |
|
1.0236 |
1.3866 |
1.3866 |
H2 |
1.0236 |
| 1.8685 |
1.8685 |
F3 |
1.3866 |
1.8685 |
| 2.1781 |
F4 |
1.3866 |
1.8685 |
2.1781 |
|
Maximum atom distance is 2.1781Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
N1 |
F4 |
103.521 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
N1 |
F3 |
100.579 |
|
H2 |
N1 |
F4 |
100.579 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.