Vibrational Frequencies calculated at B3LYPultrafine/3-21G
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' |
769 |
742 |
0.00 |
10.31 |
0.04 |
0.07 |
2 |
A2" |
187 |
181 |
52.61 |
0.00 |
0.75 |
0.86 |
3 |
E' |
863 |
832 |
43.11 |
1.44 |
0.75 |
0.86 |
3 |
E' |
863 |
832 |
43.11 |
1.44 |
0.75 |
0.86 |
4 |
E' |
237 |
228 |
27.96 |
1.25 |
0.75 |
0.86 |
4 |
E' |
237 |
228 |
27.96 |
1.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1577.1 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 1521.7 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 B3LYPultrafine/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
1.139 |
|
|
|
2 |
F |
-0.380 |
|
|
|
3 |
F |
-0.380 |
|
|
|
4 |
F |
-0.380 |
|
|
|
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 |
-34.656 |
0.000 |
0.000 |
y |
0.000 |
-34.656 |
0.000 |
z |
0.000 |
0.000 |
-24.907 |
|
Traceless |
| x | y | z |
x |
-4.875 |
0.000 |
0.000 |
y |
0.000 |
-4.875 |
0.000 |
z |
0.000 |
0.000 |
9.750 |
|
Polar |
3z2-r2 | 19.499 |
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 |
2.655 |
0.000 |
0.000 |
y |
0.000 |
2.655 |
0.000 |
z |
0.000 |
0.000 |
1.594 |
<r2> (average value of r
2) Å
2
<r2> |
96.863 |
(<r2>)1/2 |
9.842 |