Vibrational Frequencies calculated at HF/CEP-31G*
| 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' |
1104 |
991 |
6.44 |
201.52 |
0.38 |
0.55 |
| 2 |
A' |
741 |
666 |
7.94 |
8.46 |
0.17 |
0.29 |
| 3 |
A' |
402 |
361 |
22.90 |
7.58 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 1123.3 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 1008.8 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 HF/CEP-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.445 |
|
|
|
| 2 |
N |
-0.089 |
|
|
|
| 3 |
O |
-0.356 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.803 |
1.710 |
0.000 |
1.890 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.487 |
0.147 |
0.000 |
| y |
0.147 |
-22.679 |
0.000 |
| z |
0.000 |
0.000 |
-21.698 |
|
| Traceless |
| | x | y | z |
| x |
-4.299 |
0.147 |
0.000 |
| y |
0.147 |
1.413 |
0.000 |
| z |
0.000 |
0.000 |
2.886 |
|
| Polar |
| 3z2-r2 | 5.772 |
| x2-y2 | -3.808 |
| xy | 0.147 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.683 |
0.502 |
0.000 |
| y |
0.502 |
3.340 |
0.000 |
| z |
0.000 |
0.000 |
2.115 |
<r2> (average value of r
2) Å
2
| <r2> |
36.252 |
| (<r2>)1/2 |
6.021 |