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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

B2PLYP=FULL/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0837 0.5786 0.0000   0.5518 0.1931 0.0000
C2 -0.2978 -0.8985 0.0000   -0.8247 -0.4645 0.0000
O3 0.8355 -1.6589 0.0000   -1.7883 0.5019 0.0000
O4 -1.4541 -1.3200 0.0000   -1.0167 -1.6803 0.0000
F5 -1.0483 1.3661 0.0000   1.5417 -0.7669 0.0000
F6 0.8355 0.8930 1.1234   0.7162 0.9912 1.1234
F7 0.8355 0.8930 -1.1234   0.7162 0.9912 -1.1234
H8 0.6296 -2.6186 0.0000   -2.6907 0.1158 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 F5 F6 F7 H8
C1 1.5256 2.3604 2.4433 1.3790 1.3878 1.3878 3.2434
C2 1.5256 1.3647 1.2308 2.3857 2.3991 2.3991 1.9541
O3 2.3604 1.3647 2.3146 3.5636 2.7882 2.7882 0.9815
O4 2.4433 1.2308 2.3146 2.7165 3.3767 3.3767 2.4552
F5 1.3790 2.3857 3.5636 2.7165 2.2438 2.2438 4.3235
F6 1.3878 2.3991 2.7882 3.3767 2.2438 2.2468 3.6926
F7 1.3878 2.3991 2.7882 3.3767 2.2438 2.2468 3.6926
H8 3.2434 1.9541 0.9815 2.4552 4.3235 3.6926 3.6926
Maximum atom distance is 4.3235Å 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 109.380 C1 C2 O4 124.509
C2 C1 F5 110.342 C2 C1 F6 110.782
C2 C1 F7 110.782 O3 C2 O4 126.112
F5 C1 F6 108.381 F5 C1 F7 108.381
F6 C1 F7 108.087
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 O3 H8 111.749

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