return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CF3CHO (trifluoroacetaldehyde) 1A' CS

1910171554
InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H INChIKey=JVTSHOJDBRTPHD-UHFFFAOYSA-N

wB97X-D/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0181 0.3649 0.0000   0.3615 0.0533 0.0000
C2 0.5014 -1.1052 0.0000   -1.1486 0.3920 0.0000
O3 -0.2523 -2.0347 0.0000   -2.0007 -0.4481 0.0000
F4 -1.3031 0.4615 0.0000   0.5856 -1.2523 0.0000
F5 0.5014 0.9875 1.0868   0.9343 0.5947 1.0868
F6 0.5014 0.9875 -1.0868   0.9343 0.5947 -1.0868
H7 1.6031 -1.2095 0.0000   -1.3591 1.4784 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5476 2.4148 1.3247 1.3425 1.3425 2.2341
C2 1.5476 1.1966 2.3898 2.3581 2.3581 1.1066
O3 2.4148 1.1966 2.7084 3.2989 3.2989 2.0306
F4 1.3247 2.3898 2.7084 2.1712 2.1712 3.3524
F5 1.3425 2.3581 3.2989 2.1712 2.1735 2.6873
F6 1.3425 2.3581 3.2989 2.1712 2.1735 2.6873
H7 2.2341 1.1066 2.0306 3.3524 2.6873 2.6873
Maximum atom distance is 3.3524Å 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 122.760 C2 C1 F4 112.383
C2 C1 F5 109.153 C2 C1 F6 109.153
F4 C1 F5 108.983 F4 C1 F6 108.983
F5 C1 F6 108.093
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.607 O3 C2 H7 123.634

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