Vibrational Frequencies calculated at TPSSh/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
639 |
615 |
0.00 |
13.70 |
0.06 |
0.11 |
2 |
A2" |
190 |
183 |
60.11 |
0.00 |
0.75 |
0.86 |
3 |
E' |
725 |
698 |
104.47 |
2.25 |
0.75 |
0.86 |
3 |
E' |
725 |
698 |
104.47 |
2.26 |
0.75 |
0.86 |
4 |
E' |
180 |
173 |
30.99 |
1.03 |
0.75 |
0.86 |
4 |
E' |
180 |
173 |
30.99 |
1.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1319.6 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1270.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
1.366 |
|
|
|
2 |
F |
-0.455 |
|
|
|
3 |
F |
-0.455 |
|
|
|
4 |
F |
-0.455 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.859 |
0.000 |
0.000 |
y |
0.000 |
3.859 |
0.000 |
z |
0.000 |
0.000 |
2.671 |
<r2> (average value of r
2) Å
2
<r2> |
102.799 |
(<r2>)1/2 |
10.139 |