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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

CCSD/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0187 0.3612 0.0000   0.3576 0.0542 0.0000
C2 0.4994 -1.0956 0.0000   -1.1395 0.3890 0.0000
O3 -0.2544 -2.0240 0.0000   -1.9891 -0.4526 0.0000
F4 -1.2953 0.4570 0.0000   0.5824 -1.2439 0.0000
F5 0.4994 0.9822 1.0782   0.9282 0.5938 1.0782
F6 0.4994 0.9822 -1.0782   0.9282 0.5938 -1.0782
H7 1.5943 -1.1947 0.0000   -1.3460 1.4688 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 F4 F5 F6 H7
C1 1.5341 2.4008 1.3174 1.3339 1.3339 2.2143
C2 1.5341 1.1959 2.3731 2.3409 2.3409 1.0993
O3 2.4008 1.1959 2.6906 3.2815 3.2815 2.0262
F4 1.3174 2.3731 2.6906 2.1586 2.1586 3.3283
F5 1.3339 2.3409 3.2815 2.1586 2.1564 2.6646
F6 1.3339 2.3409 3.2815 2.1586 2.1564 2.6646
H7 2.2143 1.0993 2.0262 3.3283 2.6646 2.6646
Maximum atom distance is 3.3283Å 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 122.664 C2 C1 F4 112.434
C2 C1 F5 109.220 C2 C1 F6 109.220
F4 C1 F5 109.000 F4 C1 F6 109.000
F5 C1 F6 107.860
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.434 O3 C2 H7 123.902

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