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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

CID/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0854 0.5883 0.0000   0.5646 0.1862 0.0000
C2 -0.2896 -0.8926 0.0000   -0.8288 -0.4400 0.0000
O3 0.8062 -1.6380 0.0000   -1.7530 0.5098 0.0000
O4 -1.4111 -1.2882 0.0000   -1.0239 -1.6131 0.0000
F5 -0.9987 1.3385 0.0000   1.4914 -0.7513 0.0000
F6 0.8062 0.8752 1.0775   0.7221 0.9458 1.0775
F7 0.8062 0.8752 -1.0775   0.7221 0.9458 -1.0775
H8 0.5403 -2.5654 0.0000   -2.6203 0.0871 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 F5 F6 F7 H8
C1 1.5276 2.3401 2.4002 1.3183 1.3277 1.3277 3.1864
C2 1.5276 1.3253 1.1892 2.3410 2.3424 2.3424 1.8674
O3 2.3401 1.3253 2.2447 3.4809 2.7344 2.7344 0.9648
O4 2.4002 1.1892 2.2447 2.6589 3.2799 3.2799 2.3322
F5 1.3183 2.3410 3.4809 2.6589 2.1525 2.1525 4.1963
F6 1.3277 2.3424 2.7344 3.2799 2.1525 2.1550 3.6152
F7 1.3277 2.3424 2.7344 3.2799 2.1525 2.1550 3.6152
H8 3.1864 1.8674 0.9648 2.3322 4.1963 3.6152 3.6152
Maximum atom distance is 4.1963Å 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 110.016 C1 C2 O4 123.643
C2 C1 F5 110.472 C2 C1 F6 110.044
C2 C1 F7 110.044 O3 C2 O4 126.342
F5 C1 F6 108.872 F5 C1 F7 108.872
F6 C1 F7 108.494
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 O3 H8 108.228

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