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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

B3LYP/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0203 0.3525 0.0000   0.3528 -0.0131 0.0000
C2 0.5232 -1.1325 0.0000   -1.0780 0.6279 0.0000
O3 -0.2543 -2.0962 0.0000   -2.1109 -0.0551 0.0000
F4 -1.3636 0.4733 0.0000   0.3423 -1.4022 0.0000
F5 0.5232 1.0228 1.1328   1.0676 0.4242 1.1328
F6 0.5232 1.0228 -1.1328   1.0676 0.4242 -1.1328
H7 1.6280 -1.2197 0.0000   -1.0604 1.7360 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5678 2.4640 1.3892 1.4091 1.4091 2.2487
C2 1.5678 1.2382 2.4776 2.4348 2.4348 1.1083
O3 2.4640 1.2382 2.7987 3.4082 3.4082 2.0764
F4 1.3892 2.4776 2.7987 2.2683 2.2683 3.4375
F5 1.4091 2.4348 3.4082 2.2683 2.2656 2.7446
F6 1.4091 2.4348 3.4082 2.2683 2.2656 2.7446
H7 2.2487 1.1083 2.0764 3.4375 2.7446 2.7446
Maximum atom distance is 3.4375Å 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 122.394 C2 C1 F4 113.700
C2 C1 F5 109.638 C2 C1 F6 109.638
F4 C1 F5 108.312 F4 C1 F6 108.312
F5 C1 F6 107.013
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.224 O3 C2 H7 124.381

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