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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/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0232 0.3457 0.0000   0.3463 -0.0104 0.0000
C2 0.5269 -1.1283 0.0000   -1.0719 0.6337 0.0000
O3 -0.2573 -2.1090 0.0000   -2.1240 -0.0517 0.0000
F4 -1.3725 0.4761 0.0000   0.3408 -1.4122 0.0000
F5 0.5269 1.0273 1.1418   1.0735 0.4248 1.1418
F6 0.5269 1.0273 -1.1418   1.0735 0.4248 -1.1418
H7 1.6271 -1.2081 0.0000   -1.0447 1.7365 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5576 2.4707 1.4018 1.4219 1.4219 2.2331
C2 1.5576 1.2557 2.4863 2.4393 2.4393 1.1031
O3 2.4707 1.2557 2.8154 3.4286 3.4286 2.0887
F4 1.4018 2.4863 2.8154 2.2836 2.2836 3.4400
F5 1.4219 2.4393 3.4286 2.2836 2.2835 2.7406
F6 1.4219 2.4393 3.4286 2.2836 2.2835 2.7406
H7 2.2331 1.1031 2.0887 3.4400 2.7406 2.7406
Maximum atom distance is 3.4400Å 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 122.490 C2 C1 F4 114.202
C2 C1 F5 109.821 C2 C1 F6 109.821
F4 C1 F5 107.943 F4 C1 F6 107.943
F5 C1 F6 106.831
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.015 O3 C2 H7 124.496

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