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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
B3LYP/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0379 |
0.5899 |
0.0000 |
|
0.0701 |
0.5857 |
0.0379 |
H2 |
-0.9472 |
0.8786 |
0.0000 |
|
0.1044 |
0.8724 |
-0.9472 |
F3 |
0.0379 |
-0.2782 |
1.1004 |
|
1.0595 |
-0.4070 |
0.0379 |
F4 |
0.0379 |
-0.2782 |
-1.1004 |
|
-1.1257 |
-0.1455 |
0.0379 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
F3 |
F4 |
N1 |
|
1.0265 |
1.4016 |
1.4016 |
H2 |
1.0265 |
| 1.8760 |
1.8760 |
F3 |
1.4016 |
1.8760 |
| 2.2008 |
F4 |
1.4016 |
1.8760 |
2.2008 |
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Maximum atom distance is 2.2008Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
N1 |
F4 |
103.457 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
N1 |
F3 |
100.032 |
|
H2 |
N1 |
F4 |
100.032 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.