Vibrational Frequencies calculated at M06-2X/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 |
A' |
1980 |
1980 |
718.40 |
4.04 |
0.57 |
0.73 |
| 2 |
A' |
630 |
630 |
136.63 |
4.48 |
0.17 |
0.29 |
| 3 |
A' |
349 |
349 |
121.88 |
23.49 |
0.24 |
0.38 |
Unscaled Zero Point Vibrational Energy (zpe) 1479.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1479.1 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 M06-2X/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
0.001 |
|
|
|
| 2 |
N |
0.173 |
|
|
|
| 3 |
O |
-0.174 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.883 |
1.726 |
0.000 |
1.939 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.990 |
0.371 |
0.000 |
| y |
0.371 |
-22.725 |
0.000 |
| z |
0.000 |
0.000 |
-22.836 |
|
| Traceless |
| | x | y | z |
| x |
-1.209 |
0.371 |
0.000 |
| y |
0.371 |
0.688 |
0.000 |
| z |
0.000 |
0.000 |
0.521 |
|
| Polar |
| 3z2-r2 | 1.043 |
| x2-y2 | -1.265 |
| xy | 0.371 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.480 |
1.754 |
0.000 |
| y |
1.754 |
6.595 |
0.000 |
| z |
0.000 |
0.000 |
3.081 |
<r2> (average value of r
2) Å
2
| <r2> |
59.866 |
| (<r2>)1/2 |
7.737 |