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 CF3COF (trifluoroacetyl fluoride) 1A' CS

1910171554
InChI=1S/C2F4O/c3-1(7)2(4,5)6 INChIKey=DCEPGADSNJKOJK-UHFFFAOYSA-N

MP3=FULL/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0758 0.5811 0.0000   0.5860 -0.0024 0.0000
C2 -0.3067 -0.9051 0.0000   -0.9380 -0.1831 0.0000
O3 -1.4015 -1.3477 0.0000   -1.5227 -1.2090 0.0000
F4 -1.0141 1.3418 0.0000   1.1944 -1.1841 0.0000
F5 0.8046 0.8602 1.0880   0.9600 0.6825 1.0880
F6 0.8046 0.8602 -1.0880   0.9600 0.6825 -1.0880
F7 0.8046 -1.6483 0.0000   -1.5262 1.0174 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 F7
C1 1.5347 2.4295 1.3291 1.3389 1.3389 2.3455
C2 1.5347 1.1809 2.3556 2.3527 2.3527 1.3368
O3 2.4295 1.1809 2.7172 3.3053 3.3053 2.2264
F4 1.3291 2.3556 2.7172 2.1732 2.1732 3.4997
F5 1.3389 2.3527 3.3053 2.1732 2.1759 2.7343
F6 1.3389 2.3527 3.3053 2.1732 2.1759 2.7343
F7 2.3455 1.3368 2.2264 3.4997 2.7343 2.7343
Maximum atom distance is 3.4997Å between atoms F4 and F7.
picture of trifluoroacetyl fluoride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 126.440 C1 C2 F7 109.343
C2 C1 F4 110.479 C2 C1 F5 109.727
C2 C1 F6 109.727 O3 C2 F7 124.217
F4 C1 F5 109.089 F4 C1 F6 109.089
F5 C1 F6 108.698

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