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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

CCD/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0208 0.3567 0.0000   0.3525 0.0581 0.0000
C2 0.5054 -1.0995 0.0000   -1.1464 0.3871 0.0000
O3 -0.2600 -2.0313 0.0000   -1.9928 -0.4718 0.0000
F4 -1.3080 0.4584 0.0000   0.5932 -1.2527 0.0000
F5 0.5054 0.9881 1.0903   0.9296 0.6063 1.0903
F6 0.5054 0.9881 -1.0903   0.9296 0.6063 -1.0903
H7 1.5983 -1.2047 0.0000   -1.3659 1.4630 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5346 2.4044 1.3327 1.3499 1.3499 2.2196
C2 1.5346 1.2059 2.3907 2.3552 2.3552 1.0980
O3 2.4044 1.2059 2.7013 3.3002 3.3002 2.0338
F4 1.3327 2.3907 2.7013 2.1812 2.1812 3.3485
F5 1.3499 2.3552 3.3002 2.1812 2.1806 2.6818
F6 1.3499 2.3552 3.3002 2.1812 2.1806 2.6818
H7 2.2196 1.0980 2.0338 3.3485 2.6818 2.6818
Maximum atom distance is 3.3485Å 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 122.195 C2 C1 F4 112.783
C2 C1 F5 109.299 C2 C1 F6 109.299
F4 C1 F5 108.798 F4 C1 F6 108.798
F5 C1 F6 107.736
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.909 O3 C2 H7 123.895

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