Vibrational Frequencies calculated at HSEh1PBE/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 |
Σ |
2119 |
2037 |
749.30 |
23.79 |
0.50 |
0.67 |
| 2 |
Σ |
671 |
645 |
6.76 |
13.48 |
0.17 |
0.29 |
| 3 |
Π |
481 |
462 |
1.30 |
0.89 |
0.75 |
0.86 |
| 3 |
Π |
481 |
462 |
1.30 |
0.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1876.1 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1803.1 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 HSEh1PBE/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.076 |
|
|
|
| 2 |
O |
-0.070 |
|
|
|
| 3 |
Se |
-0.006 |
|
|
|
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 |
0.667 |
0.667 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.853 |
0.000 |
0.000 |
| y |
0.000 |
-28.853 |
0.000 |
| z |
0.000 |
0.000 |
-29.047 |
|
| Traceless |
| | x | y | z |
| x |
0.097 |
0.000 |
0.000 |
| y |
0.000 |
0.097 |
0.000 |
| z |
0.000 |
0.000 |
-0.194 |
|
| Polar |
| 3z2-r2 | -0.389 |
| x2-y2 | 0.000 |
| 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 |
3.505 |
0.000 |
0.000 |
| y |
0.000 |
3.505 |
0.000 |
| z |
0.000 |
0.000 |
8.338 |
<r2> (average value of r
2) Å
2
| <r2> |
78.120 |
| (<r2>)1/2 |
8.839 |