Vibrational Frequencies calculated at mPW1PW91/6-31+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 |
A' |
1959 |
1864 |
657.70 |
6.84 |
0.47 |
0.64 |
| 2 |
A' |
632 |
602 |
124.70 |
3.54 |
0.20 |
0.33 |
| 3 |
A' |
343 |
327 |
97.96 |
18.95 |
0.31 |
0.48 |
Unscaled Zero Point Vibrational Energy (zpe) 1467.2 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 1396.5 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 mPW1PW91/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.193 |
|
|
|
| 2 |
N |
0.028 |
|
|
|
| 3 |
O |
0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.876 |
1.642 |
0.000 |
1.861 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.043 |
0.270 |
0.000 |
| y |
0.270 |
-23.011 |
0.000 |
| z |
0.000 |
0.000 |
-22.622 |
|
| Traceless |
| | x | y | z |
| x |
-1.226 |
0.270 |
0.000 |
| y |
0.270 |
0.321 |
0.000 |
| z |
0.000 |
0.000 |
0.905 |
|
| Polar |
| 3z2-r2 | 1.810 |
| x2-y2 | -1.032 |
| xy | 0.270 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.858 |
1.915 |
0.000 |
| y |
1.915 |
6.220 |
0.000 |
| z |
0.000 |
0.000 |
2.280 |
<r2> (average value of r
2) Å
2
| <r2> |
60.441 |
| (<r2>)1/2 |
7.774 |