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Geometry for CF3OH (trifluoromethanol) 1A' CS

1910171554
InChI=1S/CHF3O/c2-1(3,4)5/h5H INChIKey=WZCZNEGTXVXAAS-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 0.0049 0.0219 0.0000   0.0221 -0.0037 0.0000
O2 -1.0380 0.8632 0.0000   0.4076 -1.2871 0.0000
F3 1.1158 0.7302 0.0000   1.0973 0.7577 0.0000
F4 0.0049 -0.7758 1.0703   -0.7165 0.2974 1.0703
F5 0.0049 -0.7758 -1.0703   -0.7165 0.2974 -1.0703
H6 -1.8556 0.3551 0.0000   -0.3715 -1.8523 0.0000
Atom - Atom Distances (Å)
  C1 O2 F3 F4 F5 H6
C1 1.3400 1.3175 1.3349 1.3349 1.8901
O2 1.3400 2.1579 2.2180 2.2180 0.9626
F3 1.3175 2.1579 2.1558 2.1558 2.9950
F4 1.3349 2.2180 2.1558 2.1407 2.4261
F5 1.3349 2.2180 2.1558 2.1407 2.4261
H6 1.8901 0.9626 2.9950 2.4261 2.4261
Maximum atom distance is 2.9950Å 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 108.583 O2 C1 F4 112.036
O2 C1 F5 112.036 F3 C1 F4 108.739
F3 C1 F5 108.739 F4 C1 F5 106.610
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H6 109.242

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