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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

B3PW91/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0156 0.3613 0.0000   0.3612 -0.0170 0.0000
C2 0.5001 -1.1011 0.0000   -1.0515 0.5974 0.0000
O3 -0.2464 -2.0297 0.0000   -2.0437 -0.0624 0.0000
F4 -1.3032 0.4602 0.0000   0.3409 -1.3394 0.0000
F5 0.5001 0.9849 1.0841   1.0259 0.4093 1.0841
F6 0.5001 0.9849 -1.0841   1.0259 0.4093 -1.0841
H7 1.6024 -1.1927 0.0000   -1.0434 1.7033 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5405 2.4053 1.3225 1.3413 1.3413 2.2209
C2 1.5405 1.1915 2.3853 2.3508 2.3508 1.1060
O3 2.4053 1.1915 2.7049 3.2894 3.2894 2.0294
F4 1.3225 2.3853 2.7049 2.1686 2.1686 3.3428
F5 1.3413 2.3508 3.2894 2.1686 2.1683 2.6706
F6 1.3413 2.3508 3.2894 2.1686 2.1683 2.6706
H7 2.2209 1.1060 2.0294 3.3428 2.6706 2.6706
Maximum atom distance is 3.3428Å 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 122.874 C2 C1 F4 112.621
C2 C1 F5 109.130 C2 C1 F6 109.130
F4 C1 F5 108.993 F4 C1 F6 108.993
F5 C1 F6 107.861
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.084 O3 C2 H7 124.042

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