Vibrational Frequencies calculated at B1B95/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 |
562 |
538 |
6.94 |
|
|
|
| 2 |
A |
474 |
454 |
36.97 |
|
|
|
| 3 |
A |
207 |
198 |
0.27 |
|
|
|
| 4 |
A |
97 |
93 |
0.13 |
|
|
|
| 5 |
B |
460 |
441 |
124.15 |
|
|
|
| 6 |
B |
240 |
230 |
5.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1019.9 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 976.2 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 B1B95/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.121 |
|
|
|
| 2 |
S |
0.121 |
|
|
|
| 3 |
Cl |
-0.121 |
|
|
|
| 4 |
Cl |
-0.121 |
|
|
|
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 |
0.970 |
0.970 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-49.811 |
0.938 |
0.000 |
| y |
0.938 |
-51.026 |
0.000 |
| z |
0.000 |
0.000 |
-49.187 |
|
| Traceless |
| | x | y | z |
| x |
0.295 |
0.938 |
0.000 |
| y |
0.938 |
-1.527 |
0.000 |
| z |
0.000 |
0.000 |
1.232 |
|
| Polar |
| 3z2-r2 | 2.464 |
| x2-y2 | 1.215 |
| xy | 0.938 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.522 |
-0.716 |
0.000 |
| y |
-0.716 |
14.201 |
0.000 |
| z |
0.000 |
0.000 |
8.087 |
<r2> (average value of r
2) Å
2
| <r2> |
246.639 |
| (<r2>)1/2 |
15.705 |