|
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 FOOF (Perfluoroperoxide)
1A C2
1910171554
InChI=1S/F2O2/c1-3-4-2 INChIKey=REAOZOPEJGPVCB-UHFFFAOYSA-N
wB97X-D/cc-pVDZ
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
F1 |
0.5907 |
1.3356 |
-0.4518 |
|
1.4582 |
-0.4518 |
-0.0800 |
O2 |
0.5907 |
0.2917 |
0.5083 |
|
0.5281 |
0.5083 |
0.3939 |
O3 |
-0.5907 |
-0.2917 |
0.5083 |
|
-0.5281 |
0.5083 |
-0.3939 |
F4 |
-0.5907 |
-1.3356 |
-0.4518 |
|
-1.4582 |
-0.4518 |
0.0800 |
Atom - Atom Distances (Å)
|
F1 |
O2 |
O3 |
F4 |
F1 |
|
1.4183 |
2.2283 |
2.9207 |
O2 |
1.4183 |
|
1.3176 |
2.2283 |
O3 |
2.2283 |
1.3176 |
|
1.4183 |
F4 |
2.9207 |
2.2283 |
1.4183 |
|
Maximum atom distance is 2.9207Å
between atoms F1 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F1 |
O2 |
O3 |
109.021 |
|
O2 |
O3 |
F4 |
109.021 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.