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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/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0774 0.5853 0.0000   0.5693 0.1563 0.0000
C2 -0.3123 -0.9105 0.0000   -0.8596 -0.4331 0.0000
O3 -1.4156 -1.3628 0.0000   -1.1578 -1.5877 0.0000
F4 -1.0262 1.3497 0.0000   1.4766 -0.8333 0.0000
F5 0.8137 0.8728 1.0982   0.7541 0.9248 1.0982
F6 0.8137 0.8728 -1.0982   0.7541 0.9248 -1.0982
F7 0.8137 -1.6671 0.0000   -1.7623 0.5796 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 F7
C1 1.5457 2.4545 1.3425 1.3531 1.3531 2.3697
C2 1.5457 1.1925 2.3703 2.3778 2.3778 1.3566
O3 2.4545 1.1925 2.7403 3.3428 3.3428 2.2500
F4 1.3425 2.3703 2.7403 2.1951 2.1951 3.5336
F5 1.3531 2.3778 3.3428 2.1951 2.1963 2.7672
F6 1.3531 2.3778 3.3428 2.1951 2.1963 2.7672
F7 2.3697 1.3566 2.2500 3.5336 2.7672 2.7672
Maximum atom distance is 3.5336Å 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 126.893 C1 C2 F7 109.298
C2 C1 F4 110.104 C2 C1 F5 110.050
C2 C1 F6 110.050 O3 C2 F7 123.809
F4 C1 F5 109.047 F4 C1 F6 109.047
F5 C1 F6 108.507

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