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 |
A1 |
431 |
412 |
12.88 |
20.61 |
0.14 |
0.25 |
2 |
A1 |
163 |
156 |
1.05 |
6.93 |
0.64 |
0.78 |
3 |
B2 |
411 |
392 |
59.65 |
10.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 502.5 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 479.8 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.235 |
|
|
|
2 |
Cl |
-0.117 |
|
|
|
3 |
Cl |
-0.117 |
|
|
|
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 |
1.361 |
1.361 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.874 |
0.000 |
0.000 |
y |
0.000 |
-43.063 |
0.000 |
z |
0.000 |
0.000 |
-40.785 |
|
Traceless |
| x | y | z |
x |
-2.950 |
0.000 |
0.000 |
y |
0.000 |
-0.234 |
0.000 |
z |
0.000 |
0.000 |
3.184 |
|
Polar |
3z2-r2 | 6.367 |
x2-y2 | -1.811 |
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 |
3.201 |
0.000 |
0.000 |
y |
0.000 |
9.104 |
0.000 |
z |
0.000 |
0.000 |
5.984 |
<r2> (average value of r
2) Å
2
<r2> |
154.847 |
(<r2>)1/2 |
12.444 |