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

HF/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0768 0.5903 0.0000   0.5759 0.1503 0.0000
C2 -0.2968 -0.9163 0.0000   -0.8718 -0.4095 0.0000
O3 -1.3811 -1.3586 0.0000   -1.1745 -1.5407 0.0000
F4 -1.0049 1.3286 0.0000   1.4442 -0.8302 0.0000
F5 0.7931 0.8711 1.0721   0.7646 0.8961 1.0721
F6 0.7931 0.8711 -1.0721   0.7646 0.8961 -1.0721
F7 0.7931 -1.6457 0.0000   -1.7322 0.5803 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 F7
C1 1.5522 2.4338 1.3097 1.3196 1.3196 2.3479
C2 1.5522 1.1710 2.3539 2.3520 2.3520 1.3114
O3 2.4338 1.1710 2.7134 3.2936 3.2936 2.1930
F4 1.3097 2.3539 2.7134 2.1428 2.1428 3.4755
F5 1.3196 2.3520 3.2936 2.1428 2.1442 2.7356
F6 1.3196 2.3520 3.2936 2.1428 2.1442 2.7356
F7 2.3479 1.3114 2.1930 3.4755 2.7356 2.7356
Maximum atom distance is 3.4755Å 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 126.118 C1 C2 F7 109.862
C2 C1 F4 110.388 C2 C1 F5 109.706
C2 C1 F6 109.706 O3 C2 F7 124.020
F4 C1 F5 109.169 F4 C1 F6 109.169
F5 C1 F6 108.672

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