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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

wB97X-D/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0160 0.3694 0.0000   0.3664 0.0490 0.0000
C2 0.5060 -1.0856 0.0000   -1.1266 0.4066 0.0000
O3 -0.2329 -2.0468 0.0000   -2.0177 -0.4155 0.0000
F4 -1.3312 0.4214 0.0000   0.5391 -1.2881 0.0000
F5 0.5060 1.0008 1.1046   0.9514 0.5937 1.1046
F6 0.5060 1.0008 -1.1046   0.9514 0.5937 -1.1046
H7 1.6036 -1.1349 0.0000   -1.2742 1.4953 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5353 2.4290 1.3482 1.3634 1.3634 2.1871
C2 1.5353 1.2124 2.3763 2.3607 2.3607 1.0987
O3 2.4290 1.2124 2.7016 3.3248 3.3248 2.0504
F4 1.3482 2.3763 2.7016 2.2206 2.2206 3.3219
F5 1.3634 2.3607 3.3248 2.2206 2.2092 2.6431
F6 1.3634 2.3607 3.3248 2.2206 2.2092 2.6431
H7 2.1871 1.0987 2.0504 3.3219 2.6431 2.6431
Maximum atom distance is 3.3248Å between atoms O3 and F5.
picture of trifluoroacetaldehyde
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 123.837 C2 C1 F4 110.828
C2 C1 F5 108.915 C2 C1 F6 108.915
F4 C1 F5 109.954 F4 C1 F6 109.954
F5 C1 F6 108.222
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.187 O3 C2 H7 124.976

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