|
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 HOF (Hypofluorous acid)
1A' CS
1910171554
InChI=1S/FHO/c1-2/h2H INChIKey=AQYSYJUIMQTRMV-UHFFFAOYSA-N
PBEPBE/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0541 |
0.7192 |
0.0000 |
|
0.7211 |
0.0173 |
0.0000 |
| H2 |
-0.9194 |
0.8526 |
0.0000 |
|
0.8045 |
-0.9617 |
0.0000 |
| F3 |
0.0541 |
-0.7341 |
0.0000 |
|
-0.7303 |
0.0915 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
F3 |
| O1 |
|
0.9825 |
1.4533 |
| H2 |
0.9825 |
| 1.8615 |
| F3 |
1.4533 |
1.8615 |
|
Maximum atom distance is 1.8615Å
between atoms H2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
O1 |
F3 |
97.800 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.