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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

PBEPBE/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0159 0.3615 0.0000   0.3614 -0.0175 0.0000
C2 0.5057 -1.1069 0.0000   -1.0555 0.6058 0.0000
O3 -0.2465 -2.0469 0.0000   -2.0609 -0.0565 0.0000
F4 -1.3202 0.4584 0.0000   0.3345 -1.3569 0.0000
F5 0.5057 0.9951 1.0982   1.0376 0.4117 1.0982
F6 0.5057 0.9951 -1.0982   1.0376 0.4117 -1.0982
H7 1.6206 -1.1903 0.0000   -1.0356 1.7236 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5480 2.4226 1.3396 1.3592 1.3592 2.2323
C2 1.5480 1.2039 2.4051 2.3716 2.3716 1.1180
O3 2.4226 1.2039 2.7256 3.3205 3.3205 2.0543
F4 1.3396 2.4051 2.7256 2.1974 2.1974 3.3715
F5 1.3592 2.3716 3.3205 2.1974 2.1965 2.6879
F6 1.3592 2.3716 3.3205 2.1974 2.1965 2.6879
H7 2.2323 1.1180 2.0543 3.3715 2.6879 2.6879
Maximum atom distance is 3.3715Å 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 122.882 C2 C1 F4 112.593
C2 C1 F5 109.157 C2 C1 F6 109.157
F4 C1 F5 109.010 F4 C1 F6 109.010
F5 C1 F6 107.799
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.723 O3 C2 H7 124.395

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