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' |
4007 |
3656 |
76.26 |
107.87 |
0.31 |
0.47 |
| 2 |
A' |
1243 |
1134 |
46.55 |
5.02 |
0.75 |
0.86 |
| 3 |
A' |
785 |
717 |
61.25 |
35.33 |
0.33 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 3017.3 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 2753.3 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 |
0.348 |
|
|
|
| 2 |
O |
-0.751 |
|
|
|
| 3 |
H |
0.403 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-2.070 |
-0.433 |
0.000 |
2.115 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-18.257 |
-3.468 |
0.000 |
| y |
-3.468 |
-17.216 |
0.000 |
| z |
0.000 |
0.000 |
-17.567 |
|
| Traceless |
| | x | y | z |
| x |
-0.865 |
-3.468 |
0.000 |
| y |
-3.468 |
0.695 |
0.000 |
| z |
0.000 |
0.000 |
0.170 |
|
| Polar |
| 3z2-r2 | 0.340 |
| x2-y2 | -1.040 |
| xy | -3.468 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.691 |
-0.280 |
0.000 |
| y |
-0.280 |
3.933 |
0.000 |
| z |
0.000 |
0.000 |
1.529 |
<r2> (average value of r
2) Å
2
| <r2> |
23.567 |
| (<r2>)1/2 |
4.855 |