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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for NHF2 (difluoramine)
1A' CS
1910171554
InChI=1S/F2HN/c1-3-2/h3H INChIKey=ULFHSQLFQYTZLS-UHFFFAOYSA-N
wB97X-D/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0379 |
0.5853 |
0.0000 |
|
0.0712 |
0.5809 |
0.0379 |
H2 |
-0.9478 |
0.8762 |
0.0000 |
|
0.1066 |
0.8697 |
-0.9478 |
F3 |
0.0379 |
-0.2763 |
1.0933 |
|
1.0515 |
-0.4073 |
0.0379 |
F4 |
0.0379 |
-0.2763 |
-1.0933 |
|
-1.1188 |
-0.1412 |
0.0379 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
F3 |
F4 |
N1 |
|
1.0277 |
1.3920 |
1.3920 |
H2 |
1.0277 |
| 1.8695 |
1.8695 |
F3 |
1.3920 |
1.8695 |
| 2.1865 |
F4 |
1.3920 |
1.8695 |
2.1865 |
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Maximum atom distance is 2.1865Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
N1 |
F4 |
103.519 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
N1 |
F3 |
100.092 |
|
H2 |
N1 |
F4 |
100.092 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.