Vibrational Frequencies calculated at wB97X-D/aug-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 |
A1g |
1007 |
964 |
0.00 |
5.31 |
0.32 |
0.48 |
2 |
A1g |
442 |
423 |
0.00 |
29.04 |
0.02 |
0.03 |
3 |
A1g |
224 |
215 |
0.00 |
1.32 |
0.31 |
0.47 |
4 |
A1u |
85 |
81 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
A2u |
696 |
667 |
50.72 |
0.00 |
0.00 |
0.00 |
6 |
A2u |
384 |
368 |
0.65 |
0.00 |
0.00 |
0.00 |
7 |
Eg |
869 |
832 |
0.00 |
13.25 |
0.75 |
0.86 |
7 |
Eg |
869 |
832 |
0.00 |
13.38 |
0.75 |
0.86 |
8 |
Eg |
345 |
330 |
0.00 |
5.77 |
0.75 |
0.86 |
8 |
Eg |
345 |
330 |
0.00 |
5.76 |
0.75 |
0.86 |
9 |
Eg |
226 |
216 |
0.00 |
2.45 |
0.75 |
0.86 |
9 |
Eg |
226 |
216 |
0.00 |
2.46 |
0.75 |
0.86 |
10 |
Eu |
795 |
761 |
199.32 |
0.00 |
0.00 |
0.00 |
10 |
Eu |
795 |
761 |
199.52 |
0.00 |
0.00 |
0.00 |
11 |
Eu |
282 |
270 |
0.01 |
0.00 |
0.00 |
0.00 |
11 |
Eu |
282 |
270 |
0.01 |
0.00 |
0.00 |
0.00 |
12 |
Eu |
166 |
159 |
0.07 |
0.00 |
0.00 |
0.00 |
12 |
Eu |
166 |
159 |
0.07 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 4102.0 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 3926.8 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.400 |
|
|
|
2 |
C |
-0.400 |
|
|
|
3 |
Cl |
0.133 |
|
|
|
4 |
Cl |
0.133 |
|
|
|
5 |
Cl |
0.133 |
|
|
|
6 |
Cl |
0.133 |
|
|
|
7 |
Cl |
0.133 |
|
|
|
8 |
Cl |
0.133 |
|
|
|
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 |
-84.386 |
0.000 |
0.000 |
y |
0.000 |
-84.386 |
0.000 |
z |
0.000 |
0.000 |
-86.683 |
|
Traceless |
| x | y | z |
x |
1.148 |
0.000 |
0.000 |
y |
0.000 |
1.148 |
0.000 |
z |
0.000 |
0.000 |
-2.297 |
|
Polar |
3z2-r2 | -4.594 |
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 |
15.899 |
0.000 |
0.000 |
y |
0.000 |
15.893 |
-0.005 |
z |
0.000 |
-0.005 |
14.781 |
<r2> (average value of r
2) Å
2
<r2> |
546.700 |
(<r2>)1/2 |
23.382 |