Vibrational Frequencies calculated at BLYP/6-31G*
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' |
626 |
621 |
0.00 |
12.62 |
0.04 |
0.09 |
2 |
A2" |
186 |
185 |
38.89 |
0.00 |
0.75 |
0.86 |
3 |
E' |
717 |
711 |
64.87 |
1.64 |
0.75 |
0.86 |
3 |
E' |
717 |
711 |
64.87 |
1.64 |
0.75 |
0.86 |
4 |
E' |
167 |
165 |
23.38 |
0.89 |
0.75 |
0.86 |
4 |
E' |
167 |
165 |
23.38 |
0.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1289.1 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 1278.7 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.988 |
|
|
|
2 |
F |
-0.329 |
|
|
|
3 |
F |
-0.329 |
|
|
|
4 |
F |
-0.329 |
|
|
|
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
Primitive |
| x | y | z |
x |
-34.054 |
0.000 |
0.000 |
y |
0.000 |
-34.054 |
0.000 |
z |
0.000 |
0.000 |
-26.278 |
|
Traceless |
| x | y | z |
x |
-3.888 |
0.000 |
0.000 |
y |
0.000 |
-3.888 |
0.000 |
z |
0.000 |
0.000 |
7.776 |
|
Polar |
3z2-r2 | 15.552 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.594 |
0.000 |
0.000 |
y |
0.000 |
3.594 |
0.000 |
z |
0.000 |
0.000 |
2.696 |
<r2> (average value of r
2) Å
2
<r2> |
103.023 |
(<r2>)1/2 |
10.150 |