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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

MP2/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0206 0.3632 0.0000   0.3596 0.0553 0.0000
C2 0.5008 -1.0904 0.0000   -1.1334 0.3939 0.0000
O3 -0.2612 -2.0237 0.0000   -1.9893 -0.4541 0.0000
F4 -1.2948 0.4471 0.0000   0.5692 -1.2459 0.0000
F5 0.5008 0.9842 1.0790   0.9317 0.5929 1.0790
F6 0.5008 0.9842 -1.0790   0.9317 0.5929 -1.0790
H7 1.5997 -1.1878 0.0000   -1.3358 1.4784 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5309 2.4035 1.3180 1.3343 1.3343 2.2134
C2 1.5309 1.2048 2.3639 2.3384 2.3384 1.1032
O3 2.4035 1.2048 2.6782 3.2852 3.2852 2.0400
F4 1.3180 2.3639 2.6782 2.1626 2.1626 3.3243
F5 1.3343 2.3384 3.2852 2.1626 2.1579 2.6626
F6 1.3343 2.3384 3.2852 2.1626 2.1579 2.6626
H7 2.2134 1.1032 2.0400 3.3243 2.6626 2.6626
Maximum atom distance is 3.3243Å 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 122.489 C2 C1 F4 111.928
C2 C1 F5 109.210 C2 C1 F6 109.210
F4 C1 F5 109.241 F4 C1 F6 109.241
F5 C1 F6 107.924
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.347 O3 C2 H7 124.164

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