Vibrational Frequencies calculated at HF/CEP-121G
| 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' |
1051 |
959 |
0.89 |
92.78 |
0.36 |
0.53 |
| 2 |
A' |
542 |
494 |
36.18 |
68.81 |
0.53 |
0.69 |
| 3 |
A' |
328 |
299 |
33.27 |
9.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 960.3 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 876.3 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-121G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.781 |
|
|
|
| 2 |
N |
-0.168 |
|
|
|
| 3 |
O |
-0.613 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.720 |
2.784 |
0.000 |
3.272 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.029 |
-1.389 |
0.000 |
| y |
-1.389 |
-23.830 |
0.000 |
| z |
0.000 |
0.000 |
-21.830 |
|
| Traceless |
| | x | y | z |
| x |
-6.199 |
-1.389 |
0.000 |
| y |
-1.389 |
1.600 |
0.000 |
| z |
0.000 |
0.000 |
4.599 |
|
| Polar |
| 3z2-r2 | 9.199 |
| x2-y2 | -5.199 |
| xy | -1.389 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.805 |
0.138 |
0.000 |
| y |
0.138 |
3.187 |
0.000 |
| z |
0.000 |
0.000 |
2.126 |
<r2> (average value of r
2) Å
2
| <r2> |
39.375 |
| (<r2>)1/2 |
6.275 |