return to home page 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

QCISD/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
F1 0.6052 1.2995 -0.4765   -0.7333 0.2357 1.2995
O2 0.6052 0.2877 0.5360   0.1064 0.8015 0.2877
O3 -0.6052 -0.2877 0.5360   0.7827 -0.2024 -0.2877
F4 -0.6052 -1.2995 -0.4765   -0.0570 -0.7682 -1.2995
Atom - Atom Distances (Å)
  F1 O2 O3 F4
F1 1.4315 2.2382 2.8671
O2 1.4315 1.3402 2.2382
O3 2.2382 1.3402 1.4315
F4 2.8671 2.2382 1.4315
Maximum atom distance is 2.8671Å between atoms F1 and F4.
picture of Perfluoroperoxide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F1 O2 O3 107.665 O2 O3 F4 107.665

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.