Vibrational Frequencies calculated at B97D3/6-311G*
| 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' |
1082 |
1082 |
134.78 |
16.56 |
0.41 |
0.58 |
| 2 |
A' |
618 |
618 |
48.28 |
25.60 |
0.28 |
0.43 |
| 3 |
A' |
362 |
362 |
9.36 |
9.79 |
0.62 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 1031.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1031.3 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 B97D3/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.373 |
|
|
|
| 2 |
S |
0.525 |
|
|
|
| 3 |
S |
-0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.412 |
0.632 |
0.000 |
1.547 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-34.623 |
-1.308 |
0.000 |
| y |
-1.308 |
-30.895 |
0.000 |
| z |
0.000 |
0.000 |
-29.108 |
|
| Traceless |
| | x | y | z |
| x |
-4.621 |
-1.308 |
0.000 |
| y |
-1.308 |
0.970 |
0.000 |
| z |
0.000 |
0.000 |
3.651 |
|
| Polar |
| 3z2-r2 | 7.301 |
| x2-y2 | -3.727 |
| xy | -1.308 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.565 |
2.790 |
0.000 |
| y |
2.790 |
7.292 |
0.000 |
| z |
0.000 |
0.000 |
2.554 |
<r2> (average value of r
2) Å
2
| <r2> |
78.503 |
| (<r2>)1/2 |
8.860 |