Molecular Structure Laboratory/Idealized Geometry Database/trifluoroacetic acid

Trifluoroacetic acid



Symmetry: Cs
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: March 10, 2014
Contributor: Ilia A. Guzei

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

FRAG 17
F1 9 0.206794 0.017882 -0.076820
F2 9 -0.158957 -0.030752 2.071766
F3 9 1.888186 0.052982 1.310344
C4 6 0.626685 0.482727 1.103228
C5 6 0.571892 2.032370 1.126534
O6 8 0.198653 2.699294 0.197891
O7 8 0.995400 2.486086 2.313549
H8 1 0.950730 3.461761 2.301206
FEND

FRAG 17
F1 9 0.206794 0.017882 -0.076820
F2 9 -0.158957 -0.030752 2.071766
F3 9 1.888186 0.052982 1.310344
C4 6 0.626685 0.482727 1.103228
C5 6 0.571892 2.032370 1.126534
O6 8 0.198653 2.699294 0.197891
O7 8 0.995400 2.486086 2.313549
FEND

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

AFIX 176
F1 9 0.20679 0.01788 -0.07682 11.00000 0.05
F2 9 -0.15896 -0.03075 2.07177 11.00000 0.05
F3 9 1.88819 0.05298 1.31034 11.00000 0.05
C4 1 0.00000 0.00000 0.00000 11.00000 0.05
C5 1 0.00000 0.00000 0.00000 11.00000 0.05
O6 4 0.00000 0.00000 0.00000 11.00000 0.05
O7 4 0.00000 0.00000 0.00000 11.00000 0.05
H8 2 0.00000 0.00000 0.00000 11.00000 -1.20
AFIX 0

AFIX 176
F1 9 0.20679 0.01788 -0.07682 11.00000 0.05
F2 9 -0.15896 -0.03075 2.07177 11.00000 0.05
F3 9 1.88819 0.05298 1.31034 11.00000 0.05
C4 1 0.00000 0.00000 0.00000 11.00000 0.05
C5 1 0.00000 0.00000 0.00000 11.00000 0.05
O6 4 0.00000 0.00000 0.00000 11.00000 0.05
O7 4 0.00000 0.00000 0.00000 11.00000 0.05
AFIX 0

Alternative representation of the geometry with restraints

F1 F2 2.1800
F1 F3 2.1800
F1 C4 1.3360
F1 C5 2.3748
F1 O6 2.6955
F2 F3 2.1858
F2 C4 1.3487
F2 C5 2.3841
F2 O7 2.7795
F3 C4 1.3487
F3 C5 2.3842
F3 O7 2.7791
C4 C5 1.5508
C4 O6 2.4323
C4 O7 2.3694
C5 O6 1.2027
C5 O7 1.3395
C5 H8 1.8885
O6 O7 2.2707
O6 H8 2.3603
O7 H8 0.9768

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