Vibrational Frequencies calculated at HF/CEP-121G
| 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' |
1867 |
1704 |
860.51 |
15.43 |
0.62 |
0.77 |
| 2 |
A' |
648 |
592 |
199.08 |
20.30 |
0.34 |
0.51 |
| 3 |
A' |
380 |
347 |
125.05 |
55.51 |
0.38 |
0.55 |
Unscaled Zero Point Vibrational Energy (zpe) 1447.7 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 1321.1 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 HF/CEP-121G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Cl |
-0.060 |
|
|
|
| 2 |
N |
0.045 |
|
|
|
| 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 |
| |
0.484 |
1.362 |
0.000 |
1.446 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.705 |
-0.374 |
0.000 |
| y |
-0.374 |
-23.313 |
0.000 |
| z |
0.000 |
0.000 |
-22.091 |
|
| Traceless |
| | x | y | z |
| x |
-2.004 |
-0.374 |
0.000 |
| y |
-0.374 |
0.085 |
0.000 |
| z |
0.000 |
0.000 |
1.918 |
|
| Polar |
| 3z2-r2 | 3.837 |
| x2-y2 | -1.393 |
| xy | -0.374 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.307 |
2.300 |
0.000 |
| y |
2.300 |
6.029 |
0.000 |
| z |
0.000 |
0.000 |
1.220 |
<r2> (average value of r
2) Å
2
| <r2> |
42.357 |
| (<r2>)1/2 |
6.508 |