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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=FULLultrafine/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0382 |
0.5947 |
0.0000 |
|
0.0713 |
0.5905 |
0.0382 |
H2 |
-0.9545 |
0.8717 |
0.0000 |
|
0.1045 |
0.8655 |
-0.9545 |
F3 |
0.0382 |
-0.2797 |
1.1034 |
|
1.0619 |
-0.4100 |
0.0382 |
F4 |
0.0382 |
-0.2797 |
-1.1034 |
|
-1.1290 |
-0.1454 |
0.0382 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
F3 |
F4 |
N1 |
|
1.0306 |
1.4079 |
1.4079 |
H2 |
1.0306 |
| 1.8785 |
1.8785 |
F3 |
1.4079 |
1.8785 |
| 2.2068 |
F4 |
1.4079 |
1.8785 |
2.2068 |
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Maximum atom distance is 2.2068Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
N1 |
F4 |
103.204 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
N1 |
F3 |
99.610 |
|
H2 |
N1 |
F4 |
99.610 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.