Vibrational Frequencies calculated at wB97X-D/daug-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 |
A1 |
442 |
442 |
10.47 |
21.62 |
0.08 |
0.14 |
2 |
A1 |
164 |
164 |
0.72 |
4.67 |
0.59 |
0.74 |
3 |
B2 |
422 |
422 |
54.21 |
6.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 513.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 513.5 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 wB97X-D/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.594 |
|
|
|
2 |
Cl |
-0.297 |
|
|
|
3 |
Cl |
-0.297 |
|
|
|
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 |
1.077 |
1.077 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.566 |
0.000 |
0.000 |
y |
0.000 |
-42.661 |
0.000 |
z |
0.000 |
0.000 |
-40.828 |
|
Traceless |
| x | y | z |
x |
-2.821 |
0.000 |
0.000 |
y |
0.000 |
0.036 |
0.000 |
z |
0.000 |
0.000 |
2.785 |
|
Polar |
3z2-r2 | 5.570 |
x2-y2 | -1.905 |
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 |
6.469 |
0.000 |
0.000 |
y |
0.000 |
11.164 |
0.000 |
z |
0.000 |
0.000 |
8.189 |
<r2> (average value of r
2) Å
2
<r2> |
152.568 |
(<r2>)1/2 |
12.352 |