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Geometry for CF3COOH (trifluoroacetic acid) 1A' CS

1910171554
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7) INChIKey=DTQVDTLACAAQTR-UHFFFAOYSA-N

B3LYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0874 0.5850 0.0000   0.5909 -0.0248 0.0000
C2 -0.3086 -0.8900 0.0000   -0.9323 -0.1348 0.0000
O3 0.8329 -1.6364 0.0000   -1.4494 1.1272 0.0000
O4 -1.4465 -1.3200 0.0000   -1.5697 -1.1709 0.0000
F5 -1.0395 1.3498 0.0000   1.1290 -1.2759 0.0000
F6 0.8329 0.8855 1.1070   1.0270 0.6505 1.1070
F7 0.8329 0.8855 -1.1070   1.0270 0.6505 -1.1070
H8 0.6003 -2.6064 0.0000   -2.4459 1.0821 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 F5 F6 F7 H8
C1 1.5272 2.3431 2.4458 1.3619 1.3680 1.3680 3.2323
C2 1.5272 1.3638 1.2165 2.3561 2.3835 2.3835 1.9422
O3 2.3431 1.3638 2.3013 3.5246 2.7541 2.7541 0.9975
O4 2.4458 1.2165 2.3013 2.7007 3.3594 3.3594 2.4175
F5 1.3619 2.3561 3.5246 2.7007 2.2241 2.2241 4.2826
F6 1.3680 2.3835 2.7541 3.3594 2.2241 2.2140 3.6705
F7 1.3680 2.3835 2.7541 3.3594 2.2241 2.2140 3.6705
H8 3.2323 1.9422 0.9975 2.4175 4.2826 3.6705 3.6705
Maximum atom distance is 4.2826Å between atoms F5 and H8.
picture of trifluoroacetic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 108.149 C1 C2 O4 125.731
C2 C1 F5 109.138 C2 C1 F6 110.701
C2 C1 F7 110.701 O3 C2 O4 126.120
F5 C1 F6 109.117 F5 C1 F7 109.117
F6 C1 F7 108.030
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 O3 H8 109.695

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