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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 (Fluorine nitrate)
1A' CS
1910171554
InChI=1S/FNO3/c1-5-2(3)4 INChIKey=VHFBTKQOIBRGQP-UHFFFAOYSA-N
wB97X-D/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6113 |
0.0000 |
|
0.6048 |
0.0888 |
0.0000 |
| O2 |
-0.6886 |
-0.7052 |
0.0000 |
|
-0.5977 |
-0.7838 |
0.0000 |
| O3 |
1.1759 |
0.5985 |
0.0000 |
|
0.4214 |
1.2503 |
0.0000 |
| O4 |
-0.8252 |
1.4589 |
0.0000 |
|
1.5633 |
-0.6045 |
0.0000 |
| F5 |
0.3004 |
-1.6774 |
0.0000 |
|
-1.7033 |
0.0535 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
F5 |
| N1 |
|
1.4857 |
1.1759 |
1.1830 |
2.3083 |
| O2 |
1.4857 |
| 2.2751 |
2.1685 |
1.3869 |
| O3 |
1.1759 |
2.2751 |
| 2.1782 |
2.4385 |
| O4 |
1.1830 |
2.1685 |
2.1782 |
| 3.3322 |
| F5 |
2.3083 |
1.3869 |
2.4385 |
3.3322 |
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Maximum atom distance is 3.3322Å
between atoms O4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
F5 |
106.895 |
|
O2 |
N1 |
O3 |
116.994 |
|
O2 |
N1 |
O4 |
108.156 |
|
O3 |
N1 |
O4 |
134.849 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.