Geometry of 2-Fluorobiphenyl
Molecular geometries of molecules can be determined using
software
Gamess, and multiple basis sets were used to determine the best geometry
optimization of the molecule 2-Fluorobiphenyl. Ab Initio was the
preferred level of theory because it calculated all integrals instead of
simple approximations. The basis sets were set up in Ab Initio. The
input files for Ab Initio were AM1/PM3 files created in MacMolPlt and
the generated files were, in increasing order of size, 6-21G, 6-31G, and
DZV basis sets. As the basis set size increased, more options for
electrons were available for calculations. Therefore, it is assumed that
the best geometry optimization is given by the DZV basis set. All basis
sets gave bond lengths of C-C bonds as a single 0.149 nm bond length,
multiple 0.139 nm, 0.138 nm, and 0.137 nm bond length. The generic bond
length is 0.154 nm. For the C-H bonds the basis sets found the lengths
to be 0.107 nm and 0.108 nm in length while the generic bond length is
0.109 nm. The lone C-F bond was found to be 0.137 nm in two of the basis
sets but 0.138 nm in the last basis set. The generic bond length was
found to be 0.139 nm. The percent error for these bonds were: 3.2%,
9.7%, 10.3%, and 11.0% for C-C; 1.8% and 0.9% for C-H; 1.4% and 0.7% for
C-F.
To view the
Potential Energy,
Molecular Orbital, and
Vibrational Frequency of 2-Fluorobiphenyl click the link.
|
|
Jmol0 will appear here.
|
|
|
CLICK IMAGE TO ACTIVATE 3D
2-Fluorobiphenyl Geometry based on the 6-21G basis set.
|
|
The geometry of 2-Fluorobiphenyl is shown using the basis set 6-21G to calculate the most probable geometry optimization.
|
|
|
Jmol1 will appear here.
|
|
|
CLICK IMAGE TO ACTIVATE 3D
2-Fluorobiphenyl Geometry based on 6-31G basis set.
|
|
The geometry of 2-Fluorobiphenyl is shown using the basis set 6-31G to calculate the most probable geometry optimization.
|
|
|
Jmol2 will appear here.
|
|
|
CLICK IMAGE TO ACTIVATE 3D
2-Fluorobiphenyl Geometry based on the DZV basis set.
|
|
The geometry of 2-Fluorobiphenyl is shown using the basis set DZV to calculate the most probable geometry optimization.
|
Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/student/Desktop/IEAR/2-Fluorobiphenyl_Geometry_1
adding JmolPopIn.js
...jmolApplet0
...adding 2-Fluorobiphenyl_6-21G_Geometry.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/IEAR/2-Fluorobiphenyl_Geometry_1
...copying
file:/Volumes/ROWLEY2/Ilenia&Andy Molecules/2-Fluorobiphenyl/2-Fluorobiphenyl-6-21G-RHF-50_6.log
to
...compressing large data file to
/Users/student/Desktop/IEAR/2-Fluorobiphenyl_Geometry_1/2-Fluorobiphenyl-6-21G-RHF-50_6.log.gz
/Users/student/Desktop/IEAR/2-Fluorobiphenyl_Geometry_1/2-Fluorobiphenyl-6-21G-RHF-50_6.log.gz
...adding 2-Fluorobiphenyl_6-21G_Geometry.spt
...jmolApplet1
...adding 2-Fluorobiphenyl_6-31G_Geometry.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/IEAR/2-Fluorobiphenyl_Geometry_1
...copying
file:/Volumes/ROWLEY2/Ilenia&Andy Molecules/2-Fluorobiphenyl/2-Fluorobiphenyl-6-31G-RHF-50_4.log
to
...compressing large data file to
/Users/student/Desktop/IEAR/2-Fluorobiphenyl_Geometry_1/2-Fluorobiphenyl-6-31G-RHF-50_4.log.gz
/Users/student/Desktop/IEAR/2-Fluorobiphenyl_Geometry_1/2-Fluorobiphenyl-6-31G-RHF-50_4.log.gz
...adding 2-Fluorobiphenyl_6-31G_Geometry.spt
...jmolApplet2
...adding 2-Fluorobiphenyl_DZV_Geometry.png
copying and unzipping jsmol.zip directory into /Users/student/Desktop/IEAR/2-Fluorobiphenyl_Geometry_1
...copying
file:/Volumes/ROWLEY2/Ilenia&Andy Molecules/2-Fluorobiphenyl/2-Fluorobiphenyl-DZV-50_4.log
to
...compressing large data file to
/Users/student/Desktop/IEAR/2-Fluorobiphenyl_Geometry_1/2-Fluorobiphenyl-DZV-50_4.log.gz
/Users/student/Desktop/IEAR/2-Fluorobiphenyl_Geometry_1/2-Fluorobiphenyl-DZV-50_4.log.gz
...adding 2-Fluorobiphenyl_DZV_Geometry.spt