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Geometry for CF3OH (trifluoromethanol) 1A' CS

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

mPW1PW91/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0009 0.0256 0.0000   0.0241 0.0088 0.0000
O2 -1.0368 0.8754 0.0000   1.1537 -0.7145 0.0000
F3 1.1260 0.7287 0.0000   0.3439 1.2964 0.0000
F4 0.0009 -0.7827 1.0786   -0.7445 -0.2417 1.0786
F5 0.0009 -0.7827 -1.0786   -0.7445 -0.2417 -1.0786
H6 -1.8609 0.3739 0.0000   0.9322 -1.6534 0.0000
Atom - Atom Distances (Å)
  C1 O2 F3 F4 F5 H6
C1 1.3413 1.3267 1.3479 1.3479 1.8941
O2 1.3413 2.1678 2.2338 2.2338 0.9647
F3 1.3267 2.1678 2.1711 2.1711 3.0079
F4 1.3479 2.2338 2.1711 2.1573 2.4429
F5 1.3479 2.2338 2.1711 2.1573 2.4429
H6 1.8941 0.9647 3.0079 2.4429 2.4429
Maximum atom distance is 3.0079Å 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 108.682 O2 C1 F4 112.331
O2 C1 F5 112.331 F3 C1 F4 108.531
F3 C1 F5 108.531 F4 C1 F5 106.304
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H6 109.360

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