Vibrational Frequencies calculated at BLYP/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' |
1373 |
1364 |
159.83 |
|
|
|
2 |
A' |
742 |
737 |
1.38 |
|
|
|
3 |
A' |
599 |
595 |
32.74 |
|
|
|
4 |
A' |
452 |
449 |
18.84 |
|
|
|
5 |
A' |
181 |
180 |
0.59 |
|
|
|
6 |
A" |
352 |
350 |
0.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1849.4 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 1837.4 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 BLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.089 |
|
|
|
2 |
O |
-0.208 |
|
|
|
3 |
N |
0.297 |
|
|
|
4 |
O |
-0.178 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.254 |
-0.369 |
0.000 |
0.447 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.991 |
1.057 |
0.000 |
y |
1.057 |
-29.170 |
0.000 |
z |
0.000 |
0.000 |
-27.355 |
|
Traceless |
| x | y | z |
x |
1.271 |
1.057 |
0.000 |
y |
1.057 |
-1.997 |
0.000 |
z |
0.000 |
0.000 |
0.726 |
|
Polar |
3z2-r2 | 1.452 |
x2-y2 | 2.178 |
xy | 1.057 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.492 |
0.119 |
0.000 |
y |
0.119 |
3.284 |
0.000 |
z |
0.000 |
0.000 |
1.404 |
<r2> (average value of r
2) Å
2
<r2> |
94.476 |
(<r2>)1/2 |
9.720 |