Molecular Structure Laboratory/Idealized Geometry Database/triflate anion

Triflate anion, [CF3O3S]-



Symmetry: C3v
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311+G(3df)
Date: March 16, 2010
Contributor: Ilia A. Guzei

FRAG command for the INS file, idealized molecular geometry presented without H atoms

FRAG 17
S1  5  0.000000  0.000000  0.918752
O1  4  0.000000  1.411378  1.228850
O2  4  1.222290 -0.705689  1.228850
O3  4 -1.222290 -0.705689  1.228850
C1  1  0.000000  0.000000 -0.932586
F1  3  0.000000 -1.242102 -1.431157
F2  3 -1.075692  0.621051 -1.431157
F3  3  1.075692  0.621051 -1.431157
FEND

Template for the molecule to be idealized (replace the coordinates as necessary)

AFIX 173
S1  5  0.000000  0.000000  0.918752 11.0  0.05
O1  4  0.000000  1.411378  1.228850 11.0  0.05
O2  4  1.222290 -0.705689  1.228850 11.0  0.05
O3  4 -1.222290 -0.705689  1.228850 11.0  0.05
C1  1  0.000000  0.000000 -0.932586 11.0  0.05
F1  3  0.000000 -1.242102 -1.431157 11.0  0.05
F2  3 -1.075692  0.621051 -1.431157 11.0  0.05
F3  3  1.075692  0.621051 -1.431157 11.0  0.05
AFIX 0

Alternative representation of the geometry with restraints

The following data are based on a CSD search, not the theoretical geometry above. The theoretical geometry is a good match except for the S-C distance. The "theoretical" S-C distance is ~0.04 Å longer.

DFIX 1.433 0.019 S1 O1 S1 O2 S1 O3
DFIX 1.322 0.015 C1 F1 C1 F2 C1 F3
DFIX 1.814 0.017 S1 C1


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