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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

BLYP/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0148 0.3625 0.0000   0.3599 0.0458 0.0000
C2 0.5077 -1.1151 0.0000   -1.1544 0.4105 0.0000
O3 -0.2413 -2.0595 0.0000   -2.0313 -0.4165 0.0000
F4 -1.3294 0.4631 0.0000   0.5751 -1.2850 0.0000
F5 0.5077 1.0013 1.1051   0.9542 0.5915 1.1051
F6 0.5077 1.0013 -1.1051   0.9542 0.5915 -1.1051
H7 1.6207 -1.1996 0.0000   -1.3339 1.5122 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5577 2.4355 1.3480 1.3683 1.3683 2.2404
C2 1.5577 1.2054 2.4220 2.3875 2.3875 1.1162
O3 2.4355 1.2054 2.7473 3.3392 3.3392 2.0510
F4 1.3480 2.4220 2.7473 2.2104 2.2104 3.3865
F5 1.3683 2.3875 3.3392 2.2104 2.2102 2.7026
F6 1.3683 2.3875 3.3392 2.2104 2.2102 2.7026
H7 2.2404 1.1162 2.0510 3.3865 2.7026 2.7026
Maximum atom distance is 3.3865Å 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 123.133 C2 C1 F4 112.726
C2 C1 F5 109.198 C2 C1 F6 109.198
F4 C1 F5 108.930 F4 C1 F6 108.930
F5 C1 F6 107.734
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.792 O3 C2 H7 124.075

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