Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVDZ
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 |
1019 |
1012 |
456.39 |
0.94 |
0.73 |
0.85 |
2 |
A1 |
735 |
730 |
33.52 |
10.36 |
0.00 |
0.01 |
3 |
A1 |
446 |
443 |
0.61 |
5.91 |
0.24 |
0.39 |
4 |
E |
1127 |
1120 |
283.75 |
1.58 |
0.75 |
0.86 |
4 |
E |
1127 |
1120 |
283.73 |
1.58 |
0.75 |
0.86 |
5 |
E |
523 |
519 |
0.71 |
0.92 |
0.75 |
0.86 |
5 |
E |
523 |
519 |
0.71 |
0.92 |
0.75 |
0.86 |
6 |
E |
325 |
323 |
0.00 |
0.95 |
0.75 |
0.86 |
6 |
E |
325 |
323 |
0.00 |
0.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3073.4 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 3054.6 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 PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.975 |
|
|
|
2 |
Cl |
-0.090 |
|
|
|
3 |
F |
-0.295 |
|
|
|
4 |
F |
-0.295 |
|
|
|
5 |
F |
-0.295 |
|
|
|
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 |
0.337 |
0.337 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.766 |
0.000 |
0.000 |
y |
0.000 |
-33.766 |
0.000 |
z |
0.000 |
0.000 |
-32.107 |
|
Traceless |
| x | y | z |
x |
-0.829 |
0.000 |
0.000 |
y |
0.000 |
-0.829 |
0.000 |
z |
0.000 |
0.000 |
1.659 |
|
Polar |
3z2-r2 | 3.318 |
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 |
4.415 |
0.000 |
0.000 |
y |
0.000 |
4.415 |
0.000 |
z |
0.000 |
0.000 |
5.785 |
<r2> (average value of r
2) Å
2
<r2> |
117.525 |
(<r2>)1/2 |
10.841 |