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Geometry for CF3COF (trifluoroacetyl fluoride) 1A' CS

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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0778 0.5869 0.0000   0.5920 -0.0037 0.0000
C2 -0.3122 -0.9085 0.0000   -0.9429 -0.1842 0.0000
O3 -1.4180 -1.3612 0.0000   -1.5434 -1.2171 0.0000
F4 -1.0255 1.3506 0.0000   1.1966 -1.2016 0.0000
F5 0.8141 0.8666 1.0992   0.9704 0.6871 1.0992
F6 0.8141 0.8666 -1.0992   0.9704 0.6871 -1.0992
F7 0.8141 -1.6593 0.0000   -1.5314 1.0347 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 F7
C1 1.5454 2.4561 1.3418 1.3522 1.3522 2.3637
C2 1.5454 1.1948 2.3690 2.3723 2.3723 1.3536
O3 2.4561 1.1948 2.7400 3.3396 3.3396 2.2519
F4 1.3418 2.3690 2.7400 2.1969 2.1969 3.5275
F5 1.3522 2.3723 3.3396 2.1969 2.1983 2.7546
F6 1.3522 2.3723 3.3396 2.1969 2.1983 2.7546
F7 2.3637 1.3536 2.2519 3.5275 2.7546 2.7546
Maximum atom distance is 3.5275Å 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 126.880 C1 C2 F7 109.068
C2 C1 F4 110.073 C2 C1 F5 109.729
C2 C1 F6 109.729 O3 C2 F7 124.052
F4 C1 F5 109.267 F4 C1 F6 109.267
F5 C1 F6 108.752

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