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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

MP2=FULL/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0875 0.5899 0.0000   0.5649 0.1912 0.0000
C2 -0.3000 -0.8888 0.0000   -0.8212 -0.4535 0.0000
O3 0.8116 -1.6247 0.0000   -1.7432 0.5093 0.0000
O4 -1.4283 -1.2910 0.0000   -1.0160 -1.6354 0.0000
F5 -0.9920 1.3422 0.0000   1.4974 -0.7371 0.0000
F6 0.8116 0.8660 1.0770   0.7076 0.9529 1.0770
F7 0.8116 0.8660 -1.0770   0.7076 0.9529 -1.0770
H8 0.5281 -2.5501 0.0000   -2.6034 0.0655 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 F5 F6 F7 H8
C1 1.5287 2.3299 2.4157 1.3158 1.3268 1.3268 3.1708
C2 1.5287 1.3331 1.1979 2.3359 2.3399 2.3399 1.8563
O3 2.3299 1.3331 2.2646 3.4721 2.7136 2.7136 0.9679
O4 2.4157 1.1979 2.2646 2.6691 3.2909 3.2909 2.3266
F5 1.3158 2.3359 3.4721 2.6691 2.1540 2.1540 4.1787
F6 1.3268 2.3399 2.7136 3.2909 2.1540 2.1541 3.5931
F7 1.3268 2.3399 2.7136 3.2909 2.1540 2.1541 3.5931
H8 3.1708 1.8563 0.9679 2.3266 4.1787 3.5931 3.5931
Maximum atom distance is 4.1787Å 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 108.818 C1 C2 O4 124.305
C2 C1 F5 110.185 C2 C1 F6 109.855
C2 C1 F7 109.855 O3 C2 O4 126.876
F5 C1 F6 109.193 F5 C1 F7 109.193
F6 C1 F7 108.532
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 O3 H8 106.474

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