Vibrational Frequencies calculated at LSDA/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 |
A1 |
1136 |
1124 |
130.89 |
|
|
|
2 |
A1 |
521 |
515 |
97.79 |
|
|
|
3 |
A1 |
365 |
361 |
0.25 |
|
|
|
4 |
A1 |
186 |
184 |
0.00 |
|
|
|
5 |
A2 |
244 |
241 |
0.00 |
|
|
|
6 |
B1 |
544 |
538 |
283.17 |
|
|
|
7 |
B1 |
343 |
340 |
1.61 |
|
|
|
8 |
B2 |
1372 |
1357 |
138.35 |
|
|
|
9 |
B2 |
323 |
319 |
5.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2516.7 cm
-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 2489.0 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 LSDA/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.626 |
|
|
|
2 |
O |
-0.257 |
|
|
|
3 |
O |
-0.257 |
|
|
|
4 |
Cl |
-0.057 |
|
|
|
5 |
Cl |
-0.057 |
|
|
|
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 |
-1.100 |
1.100 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.536 |
0.000 |
0.000 |
y |
0.000 |
-50.866 |
0.000 |
z |
0.000 |
0.000 |
-48.227 |
|
Traceless |
| x | y | z |
x |
4.011 |
0.000 |
0.000 |
y |
0.000 |
-3.984 |
0.000 |
z |
0.000 |
0.000 |
-0.026 |
|
Polar |
3z2-r2 | -0.053 |
x2-y2 | 5.330 |
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 |
8.204 |
0.000 |
0.000 |
y |
0.000 |
5.127 |
0.000 |
z |
0.000 |
0.000 |
6.634 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |