Vibrational Frequencies calculated at mPW1PW91/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1926 |
1846 |
375.90 |
|
|
|
2 |
A1 |
583 |
558 |
17.65 |
|
|
|
3 |
A1 |
308 |
295 |
0.02 |
|
|
|
4 |
B1 |
595 |
570 |
7.13 |
|
|
|
5 |
B2 |
859 |
823 |
512.65 |
|
|
|
6 |
B2 |
447 |
429 |
0.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2358.8 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 2260.5 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.098 |
|
|
|
2 |
C |
0.089 |
|
|
|
3 |
Cl |
0.004 |
|
|
|
4 |
Cl |
0.004 |
|
|
|
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 |
-1.040 |
1.040 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.486 |
0.000 |
0.000 |
y |
0.000 |
-34.152 |
0.000 |
z |
0.000 |
0.000 |
-37.574 |
|
Traceless |
| x | y | z |
x |
1.377 |
0.000 |
0.000 |
y |
0.000 |
1.878 |
0.000 |
z |
0.000 |
0.000 |
-3.255 |
|
Polar |
3z2-r2 | -6.510 |
x2-y2 | -0.334 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
125.351 |
(<r2>)1/2 |
11.196 |