Vibrational Frequencies calculated at B1B95/6-311G*
| 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' |
665 |
638 |
0.00 |
9.12 |
0.07 |
0.12 |
| 2 |
A2" |
202 |
193 |
62.12 |
0.00 |
0.75 |
0.86 |
| 3 |
E' |
757 |
725 |
90.99 |
1.52 |
0.75 |
0.86 |
| 3 |
E' |
757 |
725 |
90.99 |
1.52 |
0.75 |
0.86 |
| 4 |
E' |
184 |
176 |
32.21 |
0.88 |
0.75 |
0.86 |
| 4 |
E' |
184 |
176 |
32.21 |
0.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1373.9 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 1317.0 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 B1B95/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Ga |
1.378 |
|
|
|
| 2 |
F |
-0.459 |
|
|
|
| 3 |
F |
-0.459 |
|
|
|
| 4 |
F |
-0.459 |
|
|
|
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 |
-35.333 |
0.000 |
0.000 |
| y |
0.000 |
-35.333 |
0.000 |
| z |
0.000 |
0.000 |
-25.410 |
|
| Traceless |
| | x | y | z |
| x |
-4.962 |
0.000 |
0.000 |
| y |
0.000 |
-4.962 |
0.000 |
| z |
0.000 |
0.000 |
9.924 |
|
| Polar |
| 3z2-r2 | 19.848 |
| 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 |
3.033 |
0.000 |
0.000 |
| y |
0.000 |
3.033 |
0.000 |
| z |
0.000 |
0.000 |
2.150 |
<r2> (average value of r
2) Å
2
| <r2> |
100.916 |
| (<r2>)1/2 |
10.046 |