Vibrational Frequencies calculated at B3LYP/Def2TZVPP
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 |
412 |
397 |
9.26 |
19.01 |
0.12 |
0.21 |
2 |
A1 |
155 |
149 |
0.57 |
6.68 |
0.62 |
0.76 |
3 |
B2 |
389 |
374 |
54.20 |
7.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 477.7 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 459.8 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 B3LYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.323 |
|
|
|
2 |
Cl |
-0.162 |
|
|
|
3 |
Cl |
-0.162 |
|
|
|
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 |
1.107 |
1.107 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.783 |
0.000 |
0.000 |
y |
0.000 |
-42.573 |
0.000 |
z |
0.000 |
0.000 |
-40.687 |
|
Traceless |
| x | y | z |
x |
-3.153 |
0.000 |
0.000 |
y |
0.000 |
0.162 |
0.000 |
z |
0.000 |
0.000 |
2.991 |
|
Polar |
3z2-r2 | 5.983 |
x2-y2 | -2.210 |
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 |
4.596 |
0.000 |
0.000 |
y |
0.000 |
10.284 |
0.000 |
z |
0.000 |
0.000 |
6.942 |
<r2> (average value of r
2) Å
2
<r2> |
155.964 |
(<r2>)1/2 |
12.489 |