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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

MP2/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0264 0.3481 0.0000   0.3490 -0.0095 0.0000
C2 0.5294 -1.1320 0.0000   -1.0716 0.6429 0.0000
O3 -0.2680 -2.1086 0.0000   -2.1250 -0.0499 0.0000
F4 -1.3718 0.4736 0.0000   0.3302 -1.4133 0.0000
F5 0.5294 1.0299 1.1450   1.0788 0.4207 1.1450
F6 0.5294 1.0299 -1.1450   1.0788 0.4207 -1.1450
H7 1.6276 -1.2281 0.0000   -1.0544 1.7452 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5632 2.4743 1.4039 1.4243 1.4243 2.2469
C2 1.5632 1.2608 2.4885 2.4463 2.4463 1.1024
O3 2.4743 1.2608 2.8083 3.4346 3.4346 2.0901
F4 1.4039 2.4885 2.8083 2.2880 2.2880 3.4485
F5 1.4243 2.4463 3.4346 2.2880 2.2900 2.7596
F6 1.4243 2.4463 3.4346 2.2880 2.2900 2.7596
H7 2.2469 1.1024 2.0901 3.4485 2.7596 2.7596
Maximum atom distance is 3.4485Å 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 122.002 C2 C1 F4 113.898
C2 C1 F5 109.850 C2 C1 F6 109.850
F4 C1 F5 107.994 F4 C1 F6 107.994
F5 C1 F6 107.004
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.773 O3 C2 H7 124.225

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