Vibrational Frequencies calculated at mPW1PW91/6-31G
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 |
821 |
777 |
36.34 |
|
|
|
2 |
A |
575 |
544 |
32.64 |
|
|
|
3 |
A |
317 |
300 |
2.29 |
|
|
|
4 |
A |
115 |
109 |
0.17 |
|
|
|
5 |
B |
602 |
570 |
78.90 |
|
|
|
6 |
B |
411 |
389 |
13.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1420.6 cm
-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 1344.7 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 mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.156 |
|
|
|
2 |
O |
-0.156 |
|
|
|
3 |
Cl |
0.156 |
|
|
|
4 |
Cl |
0.156 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.548 |
0.548 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.839 |
-1.107 |
0.000 |
y |
-1.107 |
-34.049 |
0.000 |
z |
0.000 |
0.000 |
-35.197 |
|
Traceless |
| x | y | z |
x |
-1.216 |
-1.107 |
0.000 |
y |
-1.107 |
1.469 |
0.000 |
z |
0.000 |
0.000 |
-0.253 |
|
Polar |
3z2-r2 | -0.506 |
x2-y2 | -1.790 |
xy | -1.107 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.242 |
-1.550 |
0.000 |
y |
-1.550 |
9.847 |
0.000 |
z |
0.000 |
0.000 |
3.777 |
<r2> (average value of r
2) Å
2
<r2> |
161.176 |
(<r2>)1/2 |
12.696 |