Vibrational Frequencies calculated at wB97X-D/LANL2DZ
| 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' |
1777 |
1777 |
540.77 |
12.53 |
0.23 |
0.37 |
| 2 |
A' |
613 |
613 |
119.24 |
6.37 |
0.38 |
0.55 |
| 3 |
A' |
366 |
366 |
48.27 |
17.10 |
0.43 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 1377.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1377.8 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 wB97X-D/LANL2DZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.138 |
|
|
|
| 2 |
N |
0.124 |
|
|
|
| 3 |
O |
0.014 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.860 |
1.717 |
0.000 |
1.920 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.844 |
-0.162 |
0.000 |
| y |
-0.162 |
-22.332 |
0.000 |
| z |
0.000 |
0.000 |
-21.526 |
|
| Traceless |
| | x | y | z |
| x |
-1.915 |
-0.162 |
0.000 |
| y |
-0.162 |
0.353 |
0.000 |
| z |
0.000 |
0.000 |
1.562 |
|
| Polar |
| 3z2-r2 | 3.124 |
| x2-y2 | -1.513 |
| xy | -0.162 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.725 |
2.232 |
0.000 |
| y |
2.232 |
5.429 |
0.000 |
| z |
0.000 |
0.000 |
0.768 |
<r2> (average value of r
2) Å
2
| <r2> |
51.042 |
| (<r2>)1/2 |
7.144 |