Vibrational Frequencies calculated at B3PW91/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' |
1949 |
1880 |
674.92 |
11.91 |
0.23 |
0.37 |
| 2 |
A' |
624 |
602 |
112.69 |
3.02 |
0.46 |
0.63 |
| 3 |
A' |
340 |
328 |
80.25 |
16.90 |
0.40 |
0.57 |
Unscaled Zero Point Vibrational Energy (zpe) 1456.8 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 1404.8 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 B3PW91/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.209 |
|
|
|
| 2 |
N |
0.122 |
|
|
|
| 3 |
O |
0.087 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.005 |
1.848 |
0.000 |
2.103 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.922 |
0.271 |
0.000 |
| y |
0.271 |
-22.713 |
0.000 |
| z |
0.000 |
0.000 |
-22.417 |
|
| Traceless |
| | x | y | z |
| x |
-1.357 |
0.271 |
0.000 |
| y |
0.271 |
0.457 |
0.000 |
| z |
0.000 |
0.000 |
0.900 |
|
| Polar |
| 3z2-r2 | 1.800 |
| x2-y2 | -1.209 |
| xy | 0.271 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.297 |
2.035 |
0.000 |
| y |
2.035 |
6.072 |
0.000 |
| z |
0.000 |
0.000 |
1.695 |
<r2> (average value of r
2) Å
2
| <r2> |
61.444 |
| (<r2>)1/2 |
7.839 |