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Geometry for CF3CHO (trifluoroacetaldehyde) 1A' CS

1910171554
InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H INChIKey=JVTSHOJDBRTPHD-UHFFFAOYSA-N

MP2=FULL/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0177 0.3595 0.0000   0.3559 0.0536 0.0000
C2 0.4997 -1.0867 0.0000   -1.1312 0.3885 0.0000
O3 -0.2512 -2.0242 0.0000   -1.9889 -0.4524 0.0000
F4 -1.2978 0.4528 0.0000   0.5803 -1.2460 0.0000
F5 0.4997 0.9811 1.0808   0.9262 0.5953 1.0808
F6 0.4997 0.9811 -1.0808   0.9262 0.5953 -1.0808
H7 1.5902 -1.1782 0.0000   -1.3314 1.4644 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5243 2.3988 1.3188 1.3367 1.3367 2.1994
C2 1.5243 1.2011 2.3666 2.3332 2.3332 1.0944
O3 2.3988 1.2011 2.6890 3.2808 3.2808 2.0264
F4 1.3188 2.3666 2.6890 2.1629 2.1629 3.3167
F5 1.3367 2.3332 3.2808 2.1629 2.1616 2.6496
F6 1.3367 2.3332 3.2808 2.1629 2.1616 2.6496
H7 2.1994 1.0944 2.0264 3.3167 2.6496 2.6496
Maximum atom distance is 3.3167Å between atoms F4 and H7.
picture of trifluoroacetaldehyde
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 122.877 C2 C1 F4 112.490
C2 C1 F5 109.099 C2 C1 F6 109.099
F4 C1 F5 109.071 F4 C1 F6 109.071
F5 C1 F6 107.905
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.231 O3 C2 H7 123.892

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