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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

QCISD/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0200 0.3619 0.0000   0.3621 -0.0153 0.0000
C2 0.5016 -1.0985 0.0000   -1.0445 0.6060 0.0000
O3 -0.2572 -2.0284 0.0000   -2.0438 -0.0588 0.0000
F4 -1.3004 0.4559 0.0000   0.3274 -1.3386 0.0000
F5 0.5016 0.9859 1.0831   1.0300 0.4034 1.0831
F6 0.5016 0.9859 -1.0831   1.0300 0.4034 -1.0831
H7 1.6031 -1.2036 0.0000   -1.0421 1.7125 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5377 2.4063 1.3237 1.3396 1.3396 2.2264
C2 1.5377 1.2002 2.3798 2.3490 2.3490 1.1065
O3 2.4063 1.2002 2.6945 3.2917 3.2917 2.0349
F4 1.3237 2.3798 2.6945 2.1682 2.1682 3.3443
F5 1.3396 2.3490 3.2917 2.1682 2.1663 2.6797
F6 1.3396 2.3490 3.2917 2.1682 2.1663 2.6797
H7 2.2264 1.1065 2.0349 3.3443 2.6797 2.6797
Maximum atom distance is 3.3443Å 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 122.537 C2 C1 F4 112.326
C2 C1 F5 109.257 C2 C1 F6 109.257
F4 C1 F5 108.996 F4 C1 F6 108.996
F5 C1 F6 107.909
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.705 O3 C2 H7 123.758

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