Vibrational Frequencies calculated at PBEPBEultrafine/6-311G*
| 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' |
1887 |
1868 |
576.43 |
10.82 |
0.23 |
0.37 |
| 2 |
A' |
579 |
573 |
81.60 |
3.86 |
0.38 |
0.55 |
| 3 |
A' |
314 |
311 |
51.06 |
16.20 |
0.38 |
0.55 |
Unscaled Zero Point Vibrational Energy (zpe) 1390.2 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 1375.7 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 PBEPBEultrafine/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.161 |
|
|
|
| 2 |
N |
0.106 |
|
|
|
| 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 |
| |
1.139 |
2.069 |
0.000 |
2.362 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.165 |
0.417 |
0.000 |
| y |
0.417 |
-22.684 |
0.000 |
| z |
0.000 |
0.000 |
-22.869 |
|
| Traceless |
| | x | y | z |
| x |
-1.389 |
0.417 |
0.000 |
| y |
0.417 |
0.833 |
0.000 |
| z |
0.000 |
0.000 |
0.556 |
|
| Polar |
| 3z2-r2 | 1.112 |
| x2-y2 | -1.481 |
| xy | 0.417 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.136 |
2.162 |
0.000 |
| y |
2.162 |
6.173 |
0.000 |
| z |
0.000 |
0.000 |
1.421 |
<r2> (average value of r
2) Å
2
| <r2> |
64.457 |
| (<r2>)1/2 |
8.029 |