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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
B2PLYP/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0389 |
0.6252 |
0.0000 |
|
0.0740 |
0.6208 |
0.0389 |
H2 |
-0.9717 |
0.8772 |
0.0000 |
|
0.1038 |
0.8711 |
-0.9717 |
F3 |
0.0389 |
-0.2919 |
1.1505 |
|
1.1079 |
-0.4259 |
0.0389 |
F4 |
0.0389 |
-0.2919 |
-1.1505 |
|
-1.1770 |
-0.1537 |
0.0389 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
F3 |
F4 |
N1 |
|
1.0415 |
1.4713 |
1.4713 |
H2 |
1.0415 |
| 1.9266 |
1.9266 |
F3 |
1.4713 |
1.9266 |
| 2.3011 |
F4 |
1.4713 |
1.9266 |
2.3011 |
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Maximum atom distance is 2.3011Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
N1 |
F4 |
102.888 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
N1 |
F3 |
98.675 |
|
H2 |
N1 |
F4 |
98.675 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.