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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 HOF (Hypofluorous acid)
1A' CS
1910171554
InChI=1S/FHO/c1-2/h2H INChIKey=AQYSYJUIMQTRMV-UHFFFAOYSA-N
PBEPBE/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0563 |
0.7465 |
0.0000 |
|
0.7431 |
0.0913 |
0.0000 |
| H2 |
-0.9575 |
0.8533 |
0.0000 |
|
0.8973 |
-0.9165 |
0.0000 |
| F3 |
0.0563 |
-0.7584 |
0.0000 |
|
-0.7602 |
0.0207 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
F3 |
| O1 |
|
1.0195 |
1.5049 |
| H2 |
1.0195 |
| 1.9041 |
| F3 |
1.5049 |
1.9041 |
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Maximum atom distance is 1.9041Å
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 |
96.014 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.