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' |
1802 |
1645 |
329.55 |
|
|
|
2 |
A' |
952 |
869 |
166.94 |
|
|
|
3 |
A' |
823 |
751 |
109.53 |
|
|
|
4 |
A' |
689 |
629 |
17.91 |
|
|
|
5 |
A' |
264 |
241 |
0.26 |
|
|
|
6 |
A" |
321 |
293 |
5.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2426.1 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 2213.8 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 HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.257 |
|
|
|
2 |
O |
-0.437 |
|
|
|
3 |
N |
0.345 |
|
|
|
4 |
O |
-0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.408 |
-0.505 |
0.000 |
0.649 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.107 |
2.132 |
0.000 |
y |
2.132 |
-30.594 |
0.000 |
z |
0.000 |
0.000 |
-27.185 |
|
Traceless |
| x | y | z |
x |
0.783 |
2.132 |
0.000 |
y |
2.132 |
-2.948 |
0.000 |
z |
0.000 |
0.000 |
2.165 |
|
Polar |
3z2-r2 | 4.330 |
x2-y2 | 2.487 |
xy | 2.132 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.416 |
0.804 |
0.000 |
y |
0.804 |
3.705 |
0.000 |
z |
0.000 |
0.000 |
1.498 |
<r2> (average value of r
2) Å
2
<r2> |
62.251 |
(<r2>)1/2 |
7.890 |