Vibrational Frequencies calculated at PBEPBEultrafine/aug-cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1062 |
1056 |
132.87 |
21.57 |
0.40 |
0.58 |
| 2 |
A' |
638 |
634 |
39.90 |
29.21 |
0.13 |
0.23 |
| 3 |
A' |
343 |
341 |
5.52 |
6.06 |
0.46 |
0.63 |
Unscaled Zero Point Vibrational Energy (zpe) 1021.2 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 1015.0 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 PBEPBEultrafine/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.537 |
|
|
|
| 2 |
S |
0.595 |
|
|
|
| 3 |
S |
-0.058 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.437 |
0.288 |
0.000 |
1.466 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-34.715 |
-0.670 |
0.000 |
| y |
-0.670 |
-30.064 |
0.000 |
| z |
0.000 |
0.000 |
-29.550 |
|
| Traceless |
| | x | y | z |
| x |
-4.908 |
-0.670 |
0.000 |
| y |
-0.670 |
2.068 |
0.000 |
| z |
0.000 |
0.000 |
2.840 |
|
| Polar |
| 3z2-r2 | 5.679 |
| x2-y2 | -4.651 |
| xy | -0.670 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
7.720 |
2.347 |
0.000 |
| y |
2.347 |
8.415 |
0.000 |
| z |
0.000 |
0.000 |
4.597 |
<r2> (average value of r
2) Å
2
| <r2> |
79.562 |
| (<r2>)1/2 |
8.920 |