Vibrational Frequencies calculated at PBE1PBE/6-311G**
| 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' |
1194 |
1145 |
165.46 |
19.43 |
0.42 |
0.59 |
| 2 |
A' |
691 |
663 |
56.46 |
29.70 |
0.28 |
0.44 |
| 3 |
A' |
389 |
373 |
13.26 |
8.30 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 1136.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1090.8 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 PBE1PBE/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.403 |
|
|
|
| 2 |
S |
0.571 |
|
|
|
| 3 |
S |
-0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.501 |
0.679 |
0.000 |
1.648 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-34.939 |
-1.382 |
0.000 |
| y |
-1.382 |
-30.956 |
0.000 |
| z |
0.000 |
0.000 |
-29.126 |
|
| Traceless |
| | x | y | z |
| x |
-4.899 |
-1.382 |
0.000 |
| y |
-1.382 |
1.077 |
0.000 |
| z |
0.000 |
0.000 |
3.822 |
|
| Polar |
| 3z2-r2 | 7.644 |
| x2-y2 | -3.984 |
| xy | -1.382 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.402 |
2.715 |
0.000 |
| y |
2.715 |
7.074 |
0.000 |
| z |
0.000 |
0.000 |
2.527 |
<r2> (average value of r
2) Å
2
| <r2> |
76.577 |
| (<r2>)1/2 |
8.751 |