Vibrational Frequencies calculated at wB97X-D/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1g |
985 |
942 |
0.00 |
3.41 |
0.31 |
0.48 |
2 |
A1g |
441 |
421 |
0.00 |
22.06 |
0.03 |
0.06 |
3 |
A1g |
224 |
214 |
0.00 |
1.26 |
0.54 |
0.70 |
4 |
A1u |
83 |
79 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
A2u |
698 |
667 |
54.78 |
0.00 |
0.00 |
0.00 |
6 |
A2u |
383 |
366 |
0.86 |
0.00 |
0.00 |
0.00 |
7 |
Eg |
873 |
834 |
0.00 |
10.86 |
0.75 |
0.86 |
7 |
Eg |
873 |
834 |
0.00 |
10.84 |
0.75 |
0.86 |
8 |
Eg |
344 |
329 |
0.00 |
6.75 |
0.75 |
0.86 |
8 |
Eg |
344 |
329 |
0.00 |
6.75 |
0.75 |
0.86 |
9 |
Eg |
225 |
215 |
0.00 |
3.47 |
0.75 |
0.86 |
9 |
Eg |
225 |
215 |
0.00 |
3.47 |
0.75 |
0.86 |
10 |
Eu |
795 |
760 |
204.78 |
0.00 |
0.00 |
0.00 |
10 |
Eu |
795 |
760 |
204.82 |
0.00 |
0.00 |
0.00 |
11 |
Eu |
280 |
268 |
0.00 |
0.00 |
0.00 |
0.00 |
11 |
Eu |
280 |
268 |
0.00 |
0.00 |
0.00 |
0.00 |
12 |
Eu |
166 |
159 |
0.12 |
0.00 |
0.00 |
0.00 |
12 |
Eu |
166 |
159 |
0.12 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 4088.9 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 3909.0 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 wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.008 |
|
|
|
2 |
C |
0.008 |
|
|
|
3 |
Cl |
-0.003 |
|
|
|
4 |
Cl |
-0.003 |
|
|
|
5 |
Cl |
-0.003 |
|
|
|
6 |
Cl |
-0.003 |
|
|
|
7 |
Cl |
-0.003 |
|
|
|
8 |
Cl |
-0.003 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-84.008 |
0.000 |
0.000 |
y |
0.000 |
-84.008 |
0.000 |
z |
0.000 |
0.000 |
-86.142 |
|
Traceless |
| x | y | z |
x |
1.067 |
0.000 |
0.000 |
y |
0.000 |
1.067 |
0.000 |
z |
0.000 |
0.000 |
-2.135 |
|
Polar |
3z2-r2 | -4.269 |
x2-y2 | 0.000 |
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 |
14.153 |
0.000 |
0.000 |
y |
0.000 |
14.150 |
-0.002 |
z |
0.000 |
-0.002 |
12.397 |
<r2> (average value of r
2) Å
2
<r2> |
542.686 |
(<r2>)1/2 |
23.296 |