Vibrational Frequencies calculated at HSEh1PBE/STO-3G
| 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 |
1636 |
1445 |
355.64 |
5.08 |
0.14 |
0.24 |
| 2 |
Σ |
461 |
407 |
3.42 |
12.31 |
0.33 |
0.50 |
| 3 |
Π |
356 |
314 |
0.07 |
0.14 |
0.75 |
0.86 |
| 3 |
Π |
356 |
314 |
0.07 |
0.14 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1404.1 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 1240.0 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.322 |
|
|
|
| 2 |
S |
0.222 |
|
|
|
| 3 |
Te |
0.100 |
|
|
|
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 |
-1.753 |
1.753 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-41.715 |
0.000 |
0.000 |
| y |
0.000 |
-41.715 |
0.000 |
| z |
0.000 |
0.000 |
-40.483 |
|
| Traceless |
| | x | y | z |
| x |
-0.616 |
0.000 |
0.000 |
| y |
0.000 |
-0.616 |
0.000 |
| z |
0.000 |
0.000 |
1.232 |
|
| Polar |
| 3z2-r2 | 2.463 |
| 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 |
1.303 |
0.000 |
0.000 |
| y |
0.000 |
1.303 |
0.000 |
| z |
0.000 |
0.000 |
10.195 |
<r2> (average value of r
2) Å
2
| <r2> |
174.282 |
| (<r2>)1/2 |
13.202 |