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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

MP3/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0762 0.5820 0.0000   0.5665 0.1536 0.0000
C2 -0.3069 -0.9062 0.0000   -0.8568 -0.4257 0.0000
O3 -1.4026 -1.3488 0.0000   -1.1484 -1.5709 0.0000
F4 -1.0156 1.3424 0.0000   1.4665 -0.8263 0.0000
F5 0.8054 0.8619 1.0891   0.7460 0.9137 1.0891
F6 0.8054 0.8619 -1.0891   0.7460 0.9137 -1.0891
F7 0.8054 -1.6511 0.0000   -1.7442 0.5766 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 F7
C1 1.5367 2.4320 1.3305 1.3402 1.3402 2.3491
C2 1.5367 1.1817 2.3576 2.3557 2.3557 1.3386
O3 2.4320 1.1817 2.7188 3.3088 3.3088 2.2286
F4 1.3305 2.3576 2.7188 2.1755 2.1755 3.5038
F5 1.3402 2.3557 3.3088 2.1755 2.1783 2.7388
F6 1.3402 2.3557 3.3088 2.1755 2.1783 2.7388
F7 2.3491 1.3386 2.2286 3.5038 2.7388 2.7388
Maximum atom distance is 3.5038Å 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 126.431 C1 C2 F7 109.373
C2 C1 F4 110.420 C2 C1 F5 109.747
C2 C1 F6 109.747 O3 C2 F7 124.196
F4 C1 F5 109.093 F4 C1 F6 109.093
F5 C1 F6 108.711

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