Vibrational Frequencies calculated at PBEPBE/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' |
1518 |
1504 |
351.39 |
8.08 |
0.19 |
0.31 |
| 2 |
A' |
579 |
574 |
74.69 |
5.13 |
0.37 |
0.53 |
| 3 |
A' |
324 |
321 |
21.42 |
11.85 |
0.44 |
0.61 |
Unscaled Zero Point Vibrational Energy (zpe) 1210.8 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 1199.8 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 PBEPBE/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.158 |
|
|
|
| 2 |
N |
0.277 |
|
|
|
| 3 |
O |
-0.119 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.957 |
1.945 |
0.000 |
2.168 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.193 |
0.088 |
0.000 |
| y |
0.088 |
-22.657 |
0.000 |
| z |
0.000 |
0.000 |
-22.356 |
|
| Traceless |
| | x | y | z |
| x |
-1.687 |
0.088 |
0.000 |
| y |
0.088 |
0.618 |
0.000 |
| z |
0.000 |
0.000 |
1.069 |
|
| Polar |
| 3z2-r2 | 2.138 |
| x2-y2 | -1.536 |
| xy | 0.088 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.754 |
2.141 |
0.000 |
| y |
2.141 |
5.319 |
0.000 |
| z |
0.000 |
0.000 |
0.975 |
<r2> (average value of r
2) Å
2
| <r2> |
66.328 |
| (<r2>)1/2 |
8.144 |