Vibrational Frequencies calculated at mPW1PW91/6-311G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1790 |
1713 |
312.07 |
|
|
|
| 2 |
A' |
902 |
863 |
7.47 |
|
|
|
| 3 |
A' |
744 |
712 |
79.57 |
|
|
|
| 4 |
A' |
427 |
409 |
44.73 |
|
|
|
| 5 |
A' |
228 |
218 |
2.55 |
|
|
|
| 6 |
A" |
445 |
426 |
1.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2268.5 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 2170.2 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 mPW1PW91/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
0.106 |
|
|
|
| 2 |
O |
-0.244 |
|
|
|
| 3 |
N |
0.297 |
|
|
|
| 4 |
O |
-0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.058 |
-0.135 |
0.000 |
0.147 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.291 |
1.635 |
0.000 |
| y |
1.635 |
-29.350 |
0.000 |
| z |
0.000 |
0.000 |
-27.729 |
|
| Traceless |
| | x | y | z |
| x |
0.249 |
1.635 |
0.000 |
| y |
1.635 |
-1.340 |
0.000 |
| z |
0.000 |
0.000 |
1.092 |
|
| Polar |
| 3z2-r2 | 2.184 |
| x2-y2 | 1.059 |
| xy | 1.635 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.718 |
0.683 |
0.000 |
| y |
0.683 |
3.482 |
0.000 |
| z |
0.000 |
0.000 |
1.657 |
<r2> (average value of r
2) Å
2
| <r2> |
87.902 |
| (<r2>)1/2 |
9.376 |