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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for FNO2 (Nitryl fluoride)
1A1 C2V
1910171554
InChI=1S/FNO2/c1-2(3)4 INChIKey=JVJQPDTXIALXOG-UHFFFAOYSA-N
QCISD/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
-0.1734 |
|
-0.1734 |
0.0000 |
0.0000 |
| F2 |
0.0000 |
0.0000 |
1.2633 |
|
1.2633 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1022 |
-0.6348 |
|
-0.6348 |
1.1022 |
0.0000 |
| O4 |
0.0000 |
-1.1022 |
-0.6348 |
|
-0.6348 |
-1.1022 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
F2 |
O3 |
O4 |
| N1 |
|
1.4368 |
1.1949 |
1.1949 |
| F2 |
1.4368 |
| 2.1949 |
2.1949 |
| O3 |
1.1949 |
2.1949 |
| 2.2045 |
| O4 |
1.1949 |
2.1949 |
2.2045 |
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Maximum atom distance is 2.2045Å
between atoms O3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
N1 |
O3 |
112.711 |
|
F2 |
N1 |
O4 |
112.711 |
|
O3 |
N1 |
O4 |
134.578 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.