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' |
1809 |
1631 |
721.52 |
106.67 |
0.23 |
0.38 |
| 2 |
A' |
508 |
458 |
63.03 |
3.25 |
0.63 |
0.78 |
| 3 |
A' |
427 |
385 |
2.87 |
6.17 |
0.48 |
0.65 |
Unscaled Zero Point Vibrational Energy (zpe) 1372.2 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 1236.9 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 |
N |
-0.086 |
|
|
|
| 2 |
S |
0.092 |
|
|
|
| 3 |
O |
-0.006 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.099 |
0.154 |
0.000 |
0.183 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-25.297 |
-0.864 |
0.000 |
| y |
-0.864 |
-23.362 |
0.000 |
| z |
0.000 |
0.000 |
-23.174 |
|
| Traceless |
| | x | y | z |
| x |
-2.029 |
-0.864 |
0.000 |
| y |
-0.864 |
0.873 |
0.000 |
| z |
0.000 |
0.000 |
1.156 |
|
| Polar |
| 3z2-r2 | 2.312 |
| x2-y2 | -1.934 |
| xy | -0.864 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.906 |
2.465 |
0.000 |
| y |
2.465 |
6.339 |
0.000 |
| z |
0.000 |
0.000 |
1.215 |
<r2> (average value of r
2) Å
2
| <r2> |
41.090 |
| (<r2>)1/2 |
6.410 |