Vibrational Frequencies calculated at PBEPBEultrafine/6-31+G**
| 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 |
444 |
439 |
0.00 |
22.16 |
0.00 |
0.00 |
| 2 |
E |
210 |
208 |
0.00 |
3.57 |
0.75 |
0.86 |
| 2 |
E |
210 |
208 |
0.00 |
3.57 |
0.75 |
0.86 |
| 3 |
T2 |
714 |
706 |
215.11 |
2.81 |
0.75 |
0.86 |
| 3 |
T2 |
714 |
706 |
215.11 |
2.81 |
0.75 |
0.86 |
| 3 |
T2 |
714 |
706 |
215.11 |
2.81 |
0.75 |
0.86 |
| 4 |
T2 |
309 |
306 |
0.61 |
5.76 |
0.75 |
0.86 |
| 4 |
T2 |
309 |
306 |
0.61 |
5.76 |
0.75 |
0.86 |
| 4 |
T2 |
309 |
306 |
0.61 |
5.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1966.9 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 1944.5 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.452 |
|
|
|
| 2 |
Cl |
0.113 |
|
|
|
| 3 |
Cl |
0.113 |
|
|
|
| 4 |
Cl |
0.113 |
|
|
|
| 5 |
Cl |
0.113 |
|
|
|
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 |
-55.444 |
0.000 |
0.000 |
| y |
0.000 |
-55.444 |
0.000 |
| z |
0.000 |
0.000 |
-55.444 |
|
| Traceless |
| | x | y | z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
|
| Polar |
| 3z2-r2 | 0.000 |
| 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 |
9.384 |
0.000 |
0.000 |
| y |
0.000 |
9.384 |
0.000 |
| z |
0.000 |
0.000 |
9.384 |
<r2> (average value of r
2) Å
2
| <r2> |
253.780 |
| (<r2>)1/2 |
15.930 |