Vibrational Frequencies calculated at PBEPBE/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 |
1033 |
1024 |
517.92 |
1.38 |
0.51 |
0.68 |
2 |
A1 |
749 |
742 |
47.89 |
4.87 |
0.00 |
0.01 |
3 |
A1 |
443 |
439 |
2.83 |
6.51 |
0.38 |
0.55 |
4 |
E |
1173 |
1162 |
333.82 |
0.32 |
0.75 |
0.86 |
4 |
E |
1173 |
1162 |
333.82 |
0.32 |
0.75 |
0.86 |
5 |
E |
538 |
534 |
1.41 |
1.81 |
0.75 |
0.86 |
5 |
E |
538 |
534 |
1.41 |
1.81 |
0.75 |
0.86 |
6 |
E |
334 |
331 |
0.05 |
2.05 |
0.75 |
0.86 |
6 |
E |
334 |
331 |
0.05 |
2.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3157.1 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 3128.4 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 PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.448 |
|
|
|
2 |
Cl |
-0.049 |
|
|
|
3 |
F |
-0.133 |
|
|
|
4 |
F |
-0.133 |
|
|
|
5 |
F |
-0.133 |
|
|
|
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 |
0.012 |
0.012 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.426 |
0.000 |
0.000 |
y |
0.000 |
-33.426 |
0.000 |
z |
0.000 |
0.000 |
-32.037 |
|
Traceless |
| x | y | z |
x |
-0.694 |
0.000 |
0.000 |
y |
0.000 |
-0.694 |
0.000 |
z |
0.000 |
0.000 |
1.389 |
|
Polar |
3z2-r2 | 2.778 |
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 |
2.651 |
0.000 |
0.000 |
y |
0.000 |
2.651 |
0.000 |
z |
0.000 |
0.000 |
4.670 |
<r2> (average value of r
2) Å
2
<r2> |
116.839 |
(<r2>)1/2 |
10.809 |