Vibrational Frequencies calculated at HF/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' |
1952 |
1762 |
646.63 |
|
|
|
2 |
A' |
1558 |
1406 |
379.59 |
|
|
|
3 |
A' |
1061 |
957 |
239.77 |
|
|
|
4 |
A' |
962 |
868 |
54.94 |
|
|
|
5 |
A' |
790 |
713 |
3.20 |
|
|
|
6 |
A' |
549 |
495 |
2.48 |
|
|
|
7 |
A' |
314 |
283 |
0.80 |
|
|
|
8 |
A" |
882 |
796 |
33.60 |
|
|
|
9 |
A" |
125 |
113 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4096.2 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 3697.2 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.338 |
|
|
|
2 |
O |
-0.471 |
|
|
|
3 |
N |
0.954 |
|
|
|
4 |
O |
-0.421 |
|
|
|
5 |
O |
-0.400 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.118 |
0.343 |
0.000 |
2.146 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.449 |
-0.135 |
0.000 |
y |
-0.135 |
-36.582 |
0.000 |
z |
0.000 |
0.000 |
-32.413 |
|
Traceless |
| x | y | z |
x |
1.049 |
-0.135 |
0.000 |
y |
-0.135 |
-3.651 |
0.000 |
z |
0.000 |
0.000 |
2.602 |
|
Polar |
3z2-r2 | 5.205 |
x2-y2 | 3.133 |
xy | -0.135 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.394 |
0.359 |
0.000 |
y |
0.359 |
3.723 |
0.000 |
z |
0.000 |
0.000 |
2.011 |
<r2> (average value of r
2) Å
2
<r2> |
126.982 |
(<r2>)1/2 |
11.269 |