Vibrational Frequencies calculated at HF/cc-pVTZ
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' |
1386 |
1261 |
281.28 |
|
|
|
2 |
A' |
557 |
507 |
104.47 |
|
|
|
3 |
A' |
396 |
361 |
9.47 |
|
|
|
4 |
A' |
222 |
202 |
0.13 |
|
|
|
5 |
A" |
528 |
481 |
223.18 |
|
|
|
6 |
A" |
322 |
293 |
2.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1705.4 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 1552.0 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 HF/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.777 |
|
|
|
2 |
O |
-0.456 |
|
|
|
3 |
Cl |
-0.161 |
|
|
|
4 |
Cl |
-0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.833 |
-0.141 |
0.000 |
1.839 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.109 |
2.918 |
0.000 |
y |
2.918 |
-43.367 |
0.000 |
z |
0.000 |
0.000 |
-42.219 |
|
Traceless |
| x | y | z |
x |
-2.316 |
2.918 |
0.000 |
y |
2.918 |
0.297 |
0.000 |
z |
0.000 |
0.000 |
2.019 |
|
Polar |
3z2-r2 | 4.037 |
x2-y2 | -1.742 |
xy | 2.918 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.592 |
-0.767 |
0.000 |
y |
-0.767 |
6.819 |
0.000 |
z |
0.000 |
0.000 |
8.748 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |