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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

HF/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0198 0.3571 0.0000   -0.2162 -0.2849 0.0000
C2 0.4956 -1.0908 0.0000   0.1996 1.1813 0.0000
O3 -0.2560 -1.9985 0.0000   1.3304 1.5131 0.0000
F4 -1.2827 0.4528 0.0000   0.8097 -1.0930 0.0000
F5 0.4956 0.9731 1.0676   -0.9552 -0.5292 1.0676
F6 0.4956 0.9731 -1.0676   -0.9552 -0.5292 -1.0676
H7 1.5794 -1.2006 0.0000   -0.6372 1.8789 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5241 2.3717 1.3060 1.3211 1.3211 2.2044
C2 1.5241 1.1784 2.3548 2.3236 2.3236 1.0894
O3 2.3717 1.1784 2.6576 3.2457 3.2457 2.0013
F4 1.3060 2.3548 2.6576 2.1383 2.1383 3.3054
F5 1.3211 2.3236 3.2457 2.1383 2.1351 2.6532
F6 1.3211 2.3236 3.2457 2.1383 2.1351 2.6532
H7 2.2044 1.0894 2.0013 3.3054 2.6532 2.6532
Maximum atom distance is 3.3054Å 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 122.186 C2 C1 F4 112.393
C2 C1 F5 109.298 C2 C1 F6 109.298
F4 C1 F5 108.965 F4 C1 F6 108.965
F5 C1 F6 107.813
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.977 O3 C2 H7 123.837

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