Vibrational Frequencies calculated at PBE1PBE/Def2TZVPP
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 |
673 |
673 |
51.83 |
12.11 |
0.15 |
0.25 |
2 |
A1 |
570 |
570 |
0.61 |
17.24 |
0.39 |
0.56 |
3 |
A1 |
199 |
199 |
15.60 |
0.22 |
0.41 |
0.58 |
4 |
B1 |
201 |
201 |
15.55 |
0.02 |
0.75 |
0.86 |
5 |
B2 |
595 |
595 |
261.78 |
0.62 |
0.75 |
0.86 |
6 |
B2 |
309 |
309 |
5.12 |
1.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1273.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1273.7 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 PBE1PBE/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
I |
1.088 |
|
|
|
2 |
F |
-0.288 |
|
|
|
3 |
F |
-0.400 |
|
|
|
4 |
F |
-0.400 |
|
|
|
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 |
2.189 |
2.189 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.668 |
0.000 |
0.000 |
y |
0.000 |
-49.434 |
0.000 |
z |
0.000 |
0.000 |
-39.353 |
|
Traceless |
| x | y | z |
x |
4.726 |
0.000 |
0.000 |
y |
0.000 |
-9.923 |
0.000 |
z |
0.000 |
0.000 |
5.198 |
|
Polar |
3z2-r2 | 10.395 |
x2-y2 | 9.766 |
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 |
3.438 |
0.000 |
0.000 |
y |
0.000 |
6.440 |
0.000 |
z |
0.000 |
0.000 |
4.646 |
<r2> (average value of r
2) Å
2
<r2> |
118.058 |
(<r2>)1/2 |
10.865 |