Vibrational Frequencies calculated at PBE1PBE/6-31G
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' |
1627 |
1555 |
280.44 |
|
|
|
2 |
A' |
845 |
807 |
15.85 |
|
|
|
3 |
A' |
703 |
672 |
31.69 |
|
|
|
4 |
A' |
433 |
414 |
63.75 |
|
|
|
5 |
A' |
191 |
183 |
2.61 |
|
|
|
6 |
A" |
437 |
418 |
1.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2118.0 cm
-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 2024.6 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 PBE1PBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.100 |
|
|
|
2 |
O |
-0.292 |
|
|
|
3 |
N |
0.397 |
|
|
|
4 |
O |
-0.205 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.164 |
-0.071 |
0.000 |
0.179 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.118 |
1.685 |
0.000 |
y |
1.685 |
-29.926 |
0.000 |
z |
0.000 |
0.000 |
-27.743 |
|
Traceless |
| x | y | z |
x |
-0.283 |
1.685 |
0.000 |
y |
1.685 |
-1.496 |
0.000 |
z |
0.000 |
0.000 |
1.779 |
|
Polar |
3z2-r2 | 3.558 |
x2-y2 | 0.808 |
xy | 1.685 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.388 |
1.060 |
0.000 |
y |
1.060 |
3.515 |
0.000 |
z |
0.000 |
0.000 |
1.295 |
<r2> (average value of r
2) Å
2
<r2> |
95.616 |
(<r2>)1/2 |
9.778 |