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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/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0166 0.3615 0.0000   0.3585 0.0492 0.0000
C2 0.5063 -1.1050 0.0000   -1.1462 0.4044 0.0000
O3 -0.2480 -2.0504 0.0000   -2.0197 -0.4321 0.0000
F4 -1.3220 0.4566 0.0000   0.5741 -1.2753 0.0000
F5 0.5063 0.9967 1.0988   0.9469 0.5942 1.0988
F6 0.5063 0.9967 -1.0988   0.9469 0.5942 -1.0988
H7 1.6311 -1.1851 0.0000   -1.3276 1.5174 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5461 2.4264 1.3420 1.3604 1.3604 2.2357
C2 1.5461 1.2094 2.4044 2.3716 2.3716 1.1277
O3 2.4264 1.2094 2.7274 3.3258 3.3258 2.0687
F4 1.3420 2.4044 2.7274 2.2003 2.2003 3.3787
F5 1.3604 2.3716 3.3258 2.2003 2.1976 2.6894
F6 1.3604 2.3716 3.3258 2.2003 2.1976 2.6894
H7 2.2357 1.1277 2.0687 3.3787 2.6894 2.6894
Maximum atom distance is 3.3787Å 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 122.954 C2 C1 F4 112.530
C2 C1 F5 109.202 C2 C1 F6 109.202
F4 C1 F5 109.022 F4 C1 F6 109.022
F5 C1 F6 107.749
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.538 O3 C2 H7 124.508

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