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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

HSEh1PBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0191 0.3586 0.0000   0.3588 -0.0160 0.0000
C2 0.5010 -1.0960 0.0000   -1.0418 0.6056 0.0000
O3 -0.2537 -2.0237 0.0000   -2.0388 -0.0548 0.0000
F4 -1.3023 0.4510 0.0000   0.3216 -1.3401 0.0000
F5 0.5010 0.9858 1.0835   1.0300 0.4022 1.0835
F6 0.5010 0.9858 -1.0835   1.0300 0.4022 -1.0835
H7 1.6128 -1.1887 0.0000   -1.0255 1.7212 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5324 2.3980 1.3246 1.3414 1.3414 2.2213
C2 1.5324 1.1959 2.3759 2.3469 2.3469 1.1157
O3 2.3980 1.1959 2.6877 3.2865 3.2865 2.0448
F4 1.3246 2.3759 2.6877 2.1706 2.1706 3.3446
F5 1.3414 2.3469 3.2865 2.1706 2.1670 2.6718
F6 1.3414 2.3469 3.2865 2.1706 2.1670 2.6718
H7 2.2213 1.1157 2.0448 3.3446 2.6718 2.6718
Maximum atom distance is 3.3446Å 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 122.545 C2 C1 F4 112.324
C2 C1 F5 109.320 C2 C1 F6 109.320
F4 C1 F5 109.010 F4 C1 F6 109.010
F5 C1 F6 107.747
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.095 O3 C2 H7 124.359

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