Vibrational Frequencies calculated at wB97X-D/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
1673 |
1598 |
0.00 |
|
|
|
2 |
Ag |
456 |
435 |
0.00 |
|
|
|
3 |
Ag |
246 |
235 |
0.00 |
|
|
|
4 |
Au |
101 |
97 |
0.00 |
|
|
|
5 |
B1u |
787 |
752 |
80.05 |
|
|
|
6 |
B1u |
321 |
307 |
0.10 |
|
|
|
7 |
B2g |
564 |
538 |
0.00 |
|
|
|
8 |
B2u |
911 |
870 |
207.61 |
|
|
|
9 |
B2u |
187 |
179 |
0.96 |
|
|
|
10 |
B3g |
1002 |
957 |
0.00 |
|
|
|
11 |
B3g |
350 |
335 |
0.00 |
|
|
|
12 |
B3u |
302 |
289 |
0.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3450.7 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 3295.4 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.038 |
|
|
|
2 |
C |
-0.038 |
|
|
|
3 |
Cl |
0.019 |
|
|
|
4 |
Cl |
0.019 |
|
|
|
5 |
Cl |
0.019 |
|
|
|
6 |
Cl |
0.019 |
|
|
|
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 |
-61.344 |
0.000 |
0.000 |
y |
0.000 |
-58.618 |
0.000 |
z |
0.000 |
0.000 |
-60.680 |
|
Traceless |
| x | y | z |
x |
-1.694 |
0.000 |
0.000 |
y |
0.000 |
2.394 |
0.000 |
z |
0.000 |
0.000 |
-0.699 |
|
Polar |
3z2-r2 | -1.398 |
x2-y2 | -2.725 |
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 |
5.268 |
0.000 |
0.000 |
y |
0.000 |
11.720 |
0.000 |
z |
0.000 |
0.000 |
12.151 |
<r2> (average value of r
2) Å
2
<r2> |
360.039 |
(<r2>)1/2 |
18.975 |