Vibrational Frequencies calculated at PBE1PBE/6-311G**
| 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' |
3817 |
3662 |
113.77 |
71.78 |
0.28 |
0.43 |
| 2 |
A' |
1170 |
1122 |
41.99 |
7.16 |
0.67 |
0.80 |
| 3 |
A' |
851 |
817 |
57.34 |
16.04 |
0.32 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 2919.1 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2800.6 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 PBE1PBE/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.135 |
|
|
|
| 2 |
O |
-0.439 |
|
|
|
| 3 |
H |
0.304 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.786 |
0.622 |
0.000 |
1.891 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.080 |
-2.692 |
0.000 |
| y |
-2.692 |
-17.168 |
0.000 |
| z |
0.000 |
0.000 |
-18.617 |
|
| Traceless |
| | x | y | z |
| x |
-1.188 |
-2.692 |
0.000 |
| y |
-2.692 |
1.680 |
0.000 |
| z |
0.000 |
0.000 |
-0.492 |
|
| Polar |
| 3z2-r2 | -0.985 |
| x2-y2 | -1.912 |
| xy | -2.692 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.876 |
-0.282 |
0.000 |
| y |
-0.282 |
3.730 |
0.000 |
| z |
0.000 |
0.000 |
1.604 |
<r2> (average value of r
2) Å
2
| <r2> |
28.521 |
| (<r2>)1/2 |
5.341 |