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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

mPW1PW91/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0139 0.3575 0.0000   0.3572 -0.0213 0.0000
C2 0.5074 -1.0796 0.0000   -1.0245 0.6110 0.0000
O3 -0.2292 -2.0495 0.0000   -2.0621 -0.0267 0.0000
F4 -1.3368 0.4334 0.0000   0.3000 -1.3729 0.0000
F5 0.5074 0.9971 1.1025   1.0421 0.4070 1.1025
F6 0.5074 0.9971 -1.1025   1.0421 0.4070 -1.1025
H7 1.6036 -1.1197 0.0000   -0.9567 1.7058 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5195 2.4193 1.3528 1.3668 1.3668 2.1701
C2 1.5195 1.2179 2.3854 2.3512 2.3512 1.0969
O3 2.4193 1.2179 2.7188 3.3226 3.3226 2.0551
F4 1.3528 2.3854 2.7188 2.2213 2.2213 3.3253
F5 1.3668 2.3512 3.3226 2.2213 2.2050 2.6264
F6 1.3668 2.3512 3.3226 2.2213 2.2050 2.6264
H7 2.1701 1.0969 2.0551 3.3253 2.6264 2.6264
Maximum atom distance is 3.3253Å 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 123.835 C2 C1 F4 112.167
C2 C1 F5 108.983 C2 C1 F6 108.983
F4 C1 F5 109.527 F4 C1 F6 109.527
F5 C1 F6 107.541
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.045 O3 C2 H7 125.120

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