Vibrational Frequencies calculated at LSDA/6-31G(2df,p)
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' |
704 |
693 |
0.00 |
|
|
|
2 |
A2" |
181 |
178 |
42.04 |
|
|
|
3 |
E' |
802 |
790 |
76.62 |
|
|
|
3 |
E' |
802 |
790 |
76.62 |
|
|
|
4 |
E' |
82 |
81 |
23.95 |
|
|
|
4 |
E' |
82 |
81 |
23.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1327.0 cm
-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 1305.7 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 LSDA/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Ga |
0.407 |
|
|
|
2 |
F |
-0.136 |
|
|
|
3 |
F |
-0.136 |
|
|
|
4 |
F |
-0.136 |
|
|
|
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 |
-33.854 |
0.000 |
0.000 |
y |
0.000 |
-33.854 |
0.000 |
z |
0.000 |
0.000 |
-26.364 |
|
Traceless |
| x | y | z |
x |
-3.745 |
0.000 |
0.000 |
y |
0.000 |
-3.745 |
0.000 |
z |
0.000 |
0.000 |
7.489 |
|
Polar |
3z2-r2 | 14.979 |
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 |
3.769 |
0.000 |
0.000 |
y |
0.000 |
3.769 |
0.000 |
z |
0.000 |
0.000 |
3.021 |
<r2> (average value of r
2) Å
2
<r2> |
98.924 |
(<r2>)1/2 |
9.946 |