Vibrational Frequencies calculated at wB97X-D/3-21G*
| 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' |
1614 |
1530 |
429.51 |
5.38 |
0.27 |
0.42 |
| 2 |
A' |
620 |
588 |
133.32 |
4.45 |
0.38 |
0.55 |
| 3 |
A' |
355 |
336 |
75.73 |
15.51 |
0.38 |
0.55 |
Unscaled Zero Point Vibrational Energy (zpe) 1294.8 cm
-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 1227.2 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 wB97X-D/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.136 |
|
|
|
| 2 |
N |
0.298 |
|
|
|
| 3 |
O |
-0.162 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.702 |
1.557 |
0.000 |
1.708 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.337 |
0.060 |
0.000 |
| y |
0.060 |
-22.700 |
0.000 |
| z |
0.000 |
0.000 |
-22.316 |
|
| Traceless |
| | x | y | z |
| x |
-1.829 |
0.060 |
0.000 |
| y |
0.060 |
0.627 |
0.000 |
| z |
0.000 |
0.000 |
1.203 |
|
| Polar |
| 3z2-r2 | 2.405 |
| x2-y2 | -1.637 |
| xy | 0.060 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.008 |
1.907 |
0.000 |
| y |
1.907 |
4.984 |
0.000 |
| z |
0.000 |
0.000 |
1.296 |
<r2> (average value of r
2) Å
2
| <r2> |
61.515 |
| (<r2>)1/2 |
7.843 |