Vibrational Frequencies calculated at HSEh1PBE/6-31G**
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 |
3201 |
3054 |
0.00 |
74.68 |
0.28 |
0.44 |
2 |
A1 |
686 |
655 |
7.06 |
9.68 |
0.00 |
0.00 |
3 |
A1 |
379 |
361 |
0.49 |
9.06 |
0.25 |
0.40 |
4 |
E |
1261 |
1203 |
26.74 |
7.91 |
0.75 |
0.86 |
4 |
E |
1261 |
1203 |
26.74 |
7.91 |
0.75 |
0.86 |
5 |
E |
780 |
744 |
184.51 |
3.07 |
0.75 |
0.86 |
5 |
E |
780 |
744 |
184.51 |
3.07 |
0.75 |
0.86 |
6 |
E |
268 |
256 |
0.07 |
5.17 |
0.75 |
0.86 |
6 |
E |
268 |
256 |
0.07 |
5.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4441.1 cm
-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 4238.2 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 HSEh1PBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.437 |
|
|
|
2 |
H |
0.268 |
|
|
|
3 |
Cl |
0.056 |
|
|
|
4 |
Cl |
0.056 |
|
|
|
5 |
Cl |
0.056 |
|
|
|
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 |
1.269 |
1.269 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.233 |
0.000 |
0.000 |
y |
0.000 |
-44.233 |
0.000 |
z |
0.000 |
0.000 |
-41.779 |
|
Traceless |
| x | y | z |
x |
-1.227 |
0.000 |
0.000 |
y |
0.000 |
-1.227 |
0.000 |
z |
0.000 |
0.000 |
2.455 |
|
Polar |
3z2-r2 | 4.910 |
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 |
6.778 |
0.000 |
0.000 |
y |
0.000 |
6.778 |
0.000 |
z |
0.000 |
0.000 |
3.883 |
<r2> (average value of r
2) Å
2
<r2> |
176.382 |
(<r2>)1/2 |
13.281 |