Vibrational Frequencies calculated at TPSSh/6-31+G**
| 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' |
905 |
871 |
0.00 |
|
|
|
| 2 |
A2" |
271 |
261 |
22.32 |
|
|
|
| 3 |
E' |
1012 |
974 |
89.90 |
|
|
|
| 3 |
E' |
1012 |
974 |
89.88 |
|
|
|
| 4 |
E' |
327 |
315 |
23.80 |
|
|
|
| 4 |
E' |
327 |
315 |
23.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1926.7 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1854.4 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 TPSSh/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Se |
1.205 |
|
|
|
| 2 |
O |
-0.402 |
|
|
|
| 3 |
O |
-0.402 |
|
|
|
| 4 |
O |
-0.402 |
|
|
|
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
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.117 |
0.000 |
0.000 |
| y |
0.000 |
6.118 |
0.000 |
| z |
0.000 |
0.000 |
3.029 |
<r2> (average value of r
2) Å
2
| <r2> |
84.949 |
| (<r2>)1/2 |
9.217 |