|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for FONO (Nitrosyl hypofluorite)
1A' CS cis
1910171554
InChI=1S/FNO2/c1-4-2-3 INChIKey=KIKPURRCWNPDFV-UHFFFAOYSA-N
B2PLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| F1 |
1.3111 |
0.3735 |
0.0000 |
|
1.2653 |
-0.5075 |
0.0000 |
| O2 |
0.0000 |
0.9301 |
0.0000 |
|
0.5695 |
0.7353 |
0.0000 |
| N3 |
-1.0110 |
-0.1462 |
0.0000 |
|
-0.8888 |
0.5035 |
0.0000 |
| O4 |
-0.5904 |
-1.2224 |
0.0000 |
|
-1.2152 |
-0.6049 |
0.0000 |
Atom - Atom Distances (Å)
| |
F1 |
O2 |
N3 |
O4 |
| F1 |
|
1.4243 |
2.3795 |
2.4824 |
| O2 |
1.4243 |
|
1.4766 |
2.2319 |
| N3 |
2.3795 |
1.4766 |
|
1.1555 |
| O4 |
2.4824 |
2.2319 |
1.1555 |
|
Maximum atom distance is 2.4824Å
between atoms F1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F1 |
O2 |
N3 |
110.207 |
|
O2 |
N3 |
O4 |
115.446 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.