Vibrational Frequencies calculated at M06-2X/TZVP
| 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' |
1988 |
1881 |
821.09 |
9.26 |
0.29 |
0.45 |
| 2 |
A' |
634 |
600 |
147.89 |
3.77 |
0.41 |
0.59 |
| 3 |
A' |
346 |
328 |
121.70 |
21.78 |
0.40 |
0.57 |
Unscaled Zero Point Vibrational Energy (zpe) 1484.0 cm
-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 1404.2 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 M06-2X/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.219 |
|
|
|
| 2 |
N |
0.166 |
|
|
|
| 3 |
O |
0.054 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.981 |
1.918 |
0.000 |
2.154 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.114 |
0.191 |
0.000 |
| y |
0.191 |
-22.925 |
0.000 |
| z |
0.000 |
0.000 |
-22.586 |
|
| Traceless |
| | x | y | z |
| x |
-1.359 |
0.191 |
0.000 |
| y |
0.191 |
0.425 |
0.000 |
| z |
0.000 |
0.000 |
0.934 |
|
| Polar |
| 3z2-r2 | 1.867 |
| x2-y2 | -1.189 |
| xy | 0.191 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.311 |
2.029 |
0.000 |
| y |
2.029 |
6.045 |
0.000 |
| z |
0.000 |
0.000 |
1.694 |
<r2> (average value of r
2) Å
2
| <r2> |
60.228 |
| (<r2>)1/2 |
7.761 |