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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

CISD/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0859 0.5819 0.0000   0.5878 -0.0218 0.0000
C2 -0.3061 -0.8868 0.0000   -0.9278 -0.1390 0.0000
O3 0.8259 -1.6319 0.0000   -1.4537 1.1099 0.0000
O4 -1.4385 -1.3076 0.0000   -1.5482 -1.1756 0.0000
F5 -1.0297 1.3480 0.0000   1.1374 -1.2585 0.0000
F6 0.8259 0.8781 1.0999   1.0141 0.6517 1.0999
F7 0.8259 0.8781 -1.0999   1.0141 0.6517 -1.0999
H8 0.6236 -2.5927 0.0000   -2.4352 1.0865 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 F5 F6 F7 H8
C1 1.5201 2.3341 2.4277 1.3533 1.3583 1.3583 3.2198
C2 1.5201 1.3551 1.2081 2.3491 2.3677 2.3677 1.9427
O3 2.3341 1.3551 2.2875 3.5104 2.7404 2.7404 0.9819
O4 2.4277 1.2081 2.2875 2.6869 3.3338 3.3338 2.4298
F5 1.3533 2.3491 3.5104 2.6869 2.2076 2.2076 4.2735
F6 1.3583 2.3677 2.7404 3.3338 2.2076 2.1998 3.6465
F7 1.3583 2.3677 2.7404 3.3338 2.2076 2.1998 3.6465
H8 3.2198 1.9427 0.9819 2.4298 4.2735 3.6465 3.6465
Maximum atom distance is 4.2735Å 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 108.412 C1 C2 O4 125.324
C2 C1 F5 109.539 C2 C1 F6 110.560
C2 C1 F7 110.560 O3 C2 O4 126.264
F5 C1 F6 109.001 F5 C1 F7 109.001
F6 C1 F7 108.140
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 O3 H8 111.467

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