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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/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0182 0.3578 0.0000   0.3548 0.0497 0.0000
C2 0.4929 -1.0932 0.0000   -1.1324 0.3946 0.0000
O3 -0.2505 -1.9984 0.0000   -1.9686 -0.4258 0.0000
F4 -1.2794 0.4561 0.0000   0.5672 -1.2341 0.0000
F5 0.4929 0.9720 1.0641   0.9247 0.5768 1.0641
F6 0.4929 0.9720 -1.0641   0.9247 0.5768 -1.0641
H7 1.5789 -1.2008 0.0000   -1.3354 1.4669 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5266 2.3715 1.3013 1.3172 1.3172 2.2057
C2 1.5266 1.1714 2.3540 2.3232 2.3232 1.0913
O3 2.3715 1.1714 2.6615 3.2417 3.2417 1.9958
F4 1.3013 2.3540 2.6615 2.1306 2.1306 3.3038
F5 1.3172 2.3232 3.2417 2.1306 2.1283 2.6519
F6 1.3172 2.3232 3.2417 2.1306 2.1283 2.6519
H7 2.2057 1.0913 1.9958 3.3038 2.6519 2.6519
Maximum atom distance is 3.3038Å 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 112.453
C2 C1 F5 109.335 C2 C1 F6 109.335
F4 C1 F5 108.913 F4 C1 F6 108.913
F5 C1 F6 107.779
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.778 O3 C2 H7 123.733

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