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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
M06-2X/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0376 |
0.5781 |
0.0000 |
|
0.0739 |
0.5733 |
0.0376 |
H2 |
-0.9390 |
0.8897 |
0.0000 |
|
0.1138 |
0.8824 |
-0.9390 |
F3 |
0.0376 |
-0.2742 |
1.0800 |
|
1.0360 |
-0.4101 |
0.0376 |
F4 |
0.0376 |
-0.2742 |
-1.0800 |
|
-1.1062 |
-0.1339 |
0.0376 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
F3 |
F4 |
N1 |
|
1.0251 |
1.3758 |
1.3758 |
H2 |
1.0251 |
| 1.8641 |
1.8641 |
F3 |
1.3758 |
1.8641 |
| 2.1599 |
F4 |
1.3758 |
1.8641 |
2.1599 |
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Maximum atom distance is 2.1599Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
N1 |
F4 |
103.440 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
N1 |
F3 |
100.854 |
|
H2 |
N1 |
F4 |
100.854 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.