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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

LSDA/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0871 0.5867 0.0000   0.5617 0.1904 0.0000
C2 -0.2899 -0.8941 0.0000   -0.8279 -0.4449 0.0000
O3 0.8103 -1.6337 0.0000   -1.7521 0.5055 0.0000
O4 -1.4173 -1.2952 0.0000   -1.0213 -1.6258 0.0000
F5 -1.0052 1.3308 0.0000   1.4889 -0.7514 0.0000
F6 0.8103 0.8819 1.0803   0.7230 0.9548 1.0803
F7 0.8103 0.8819 -1.0803   0.7230 0.9548 -1.0803
H8 0.5342 -2.5762 0.0000   -2.6302 0.0655 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 F5 F6 F7 H8
C1 1.5280 2.3351 2.4093 1.3216 1.3332 1.3332 3.1943
C2 1.5280 1.3257 1.1966 2.3370 2.3520 2.3520 1.8731
O3 2.3351 1.3257 2.2531 3.4762 2.7378 2.7378 0.9821
O4 2.4093 1.1966 2.2531 2.6581 3.2968 3.2968 2.3343
F5 1.3216 2.3370 3.4762 2.6581 2.1598 2.1598 4.1993
F6 1.3332 2.3520 2.7378 3.2968 2.1598 2.1607 3.6334
F7 1.3332 2.3520 2.7378 3.2968 2.1598 2.1607 3.6334
H8 3.1943 1.8731 0.9821 2.3343 4.1993 3.6334 3.6334
Maximum atom distance is 4.1993Å 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 109.626 C1 C2 O4 123.869
C2 C1 F5 109.981 C2 C1 F6 110.394
C2 C1 F7 110.394 O3 C2 O4 126.505
F5 C1 F6 108.883 F5 C1 F7 108.883
F6 C1 F7 108.259
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 O3 H8 107.581

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