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Geometry for CF3OH (trifluoromethanol) 1A' CS

1910171554
InChI=1S/CHF3O/c2-1(3,4)5/h5H INChIKey=WZCZNEGTXVXAAS-UHFFFAOYSA-N

MP2/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0077 0.0371 0.0000   0.0339 0.0000 -0.0169
O2 -1.0646 0.9220 0.0000   0.6221 0.0000 -1.2635
F3 1.1834 0.7556 0.0000   1.0308 0.0000 0.9533
F4 -0.0077 -0.8269 1.1349   -0.8019 1.1349 0.2021
F5 -0.0077 -0.8269 -1.1349   -0.8019 -1.1349 0.2021
H6 -1.9485 0.4864 0.0000   -0.0233 0.0000 -2.0082
Atom - Atom Distances (Å)
  C1 O2 F3 F4 F5 H6
C1 1.3784 1.3910 1.4263 1.4263 1.9921
O2 1.3784 2.2541 2.3374 2.3374 0.9855
F3 1.3910 2.2541 2.2827 2.2827 3.1434
F4 1.4263 2.3374 2.2827 2.2698 2.6038
F5 1.4263 2.3374 2.2827 2.2698 2.6038
H6 1.9921 0.9855 3.1434 2.6038 2.6038
Maximum atom distance is 3.1434Å between atoms F3 and H6.
picture of trifluoromethanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 F3 108.960 O2 C1 F4 112.885
O2 C1 F5 112.885 F3 C1 F4 108.233
F3 C1 F5 108.233 F4 C1 F5 105.436
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H6 113.828

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