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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

mPW1PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0190 0.3618 0.0000   0.3619 -0.0170 0.0000
C2 0.5017 -1.0935 0.0000   -1.0383 0.6078 0.0000
O3 -0.2548 -2.0220 0.0000   -2.0373 -0.0528 0.0000
F4 -1.3022 0.4489 0.0000   0.3174 -1.3403 0.0000
F5 0.5017 0.9845 1.0844   1.0294 0.4015 1.0844
F6 0.5017 0.9845 -1.0844   1.0294 0.4015 -1.0844
H7 1.6028 -1.1939 0.0000   -1.0288 1.7134 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5332 2.3994 1.3241 1.3404 1.3404 2.2200
C2 1.5332 1.1977 2.3734 2.3439 2.3439 1.1057
O3 2.3994 1.1977 2.6837 3.2844 3.2844 2.0339
F4 1.3241 2.3734 2.6837 2.1718 2.1718 3.3373
F5 1.3404 2.3439 3.2844 2.1718 2.1688 2.6708
F6 1.3404 2.3439 3.2844 2.1718 2.1688 2.6708
H7 2.2200 1.1057 2.0339 3.3373 2.6708 2.6708
Maximum atom distance is 3.3373Å 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 122.477 C2 C1 F4 112.121
C2 C1 F5 109.121 C2 C1 F6 109.121
F4 C1 F5 109.195 F4 C1 F6 109.195
F5 C1 F6 108.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.557 O3 C2 H7 123.966

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