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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 F3NO (Nitrogen trifluoride oxide)
1A1 C3V
1910171554
InChI=1S/F3NO/c1-4(2,3)5 INChIKey=UDOZVPVDQKQJAP-UHFFFAOYSA-N
B3LYPultrafine/6-31G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
0.2003 |
|
0.0000 |
0.0000 |
0.2003 |
O2 |
0.0000 |
0.0000 |
1.3686 |
|
0.0000 |
0.0000 |
1.3686 |
F3 |
0.0000 |
1.2757 |
-0.4574 |
|
1.2757 |
0.0000 |
-0.4574 |
F4 |
1.1048 |
-0.6378 |
-0.4574 |
|
-0.6378 |
1.1048 |
-0.4574 |
F5 |
-1.1048 |
-0.6378 |
-0.4574 |
|
-0.6378 |
-1.1048 |
-0.4574 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
F3 |
F4 |
F5 |
N1 |
|
1.1683 |
1.4352 |
1.4352 |
1.4352 |
O2 |
1.1683 |
| 2.2275 |
2.2275 |
2.2275 |
F3 |
1.4352 |
2.2275 |
| 2.2095 |
2.2095 |
F4 |
1.4352 |
2.2275 |
2.2095 |
| 2.2095 |
F5 |
1.4352 |
2.2275 |
2.2095 |
2.2095 |
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Maximum atom distance is 2.2275Å
between atoms O2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
F3 |
117.275 |
|
O2 |
N1 |
F4 |
117.275 |
O2 |
N1 |
F5 |
117.275 |
|
F3 |
N1 |
F4 |
100.660 |
F3 |
N1 |
F5 |
100.660 |
|
F4 |
N1 |
F5 |
100.660 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.