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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

QCISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0235 0.3587 0.0000   0.3591 -0.0147 0.0000
C2 0.5059 -1.0941 0.0000   -1.0342 0.6192 0.0000
O3 -0.2660 -2.0266 0.0000   -2.0434 -0.0493 0.0000
F4 -1.3068 0.4477 0.0000   0.3065 -1.3470 0.0000
F5 0.5059 0.9889 1.0903   1.0370 0.3981 1.0903
F6 0.5059 0.9889 -1.0903   1.0370 0.3981 -1.0903
H7 1.6057 -1.2040 0.0000   -1.0267 1.7244 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5308 2.4028 1.3333 1.3486 1.3486 2.2238
C2 1.5308 1.2105 2.3798 2.3511 2.3511 1.1052
O3 2.4028 1.2105 2.6844 3.2981 3.2981 2.0445
F4 1.3333 2.3798 2.6844 2.1835 2.1835 3.3483
F5 1.3486 2.3511 3.2981 2.1835 2.1806 2.6845
F6 1.3486 2.3511 3.2981 2.1835 2.1806 2.6845
H7 2.2238 1.1052 2.0445 3.3483 2.6845 2.6845
Maximum atom distance is 3.3483Å 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 122.012 C2 C1 F4 112.203
C2 C1 F5 109.313 C2 C1 F6 109.313
F4 C1 F5 109.010 F4 C1 F6 109.010
F5 C1 F6 107.895
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.077 O3 C2 H7 123.912

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