Vibrational Frequencies calculated at PBEPBEultrafine/3-21G
| 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' |
3238 |
3208 |
16.03 |
135.42 |
0.32 |
0.48 |
| 2 |
A' |
1160 |
1149 |
45.40 |
17.60 |
0.59 |
0.74 |
| 3 |
A' |
757 |
750 |
8.88 |
14.67 |
0.37 |
0.54 |
Unscaled Zero Point Vibrational Energy (zpe) 2577.3 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 2553.8 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 PBEPBEultrafine/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.100 |
|
|
|
| 2 |
O |
-0.476 |
|
|
|
| 3 |
H |
0.377 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.925 |
0.981 |
0.000 |
2.160 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-18.594 |
-2.773 |
0.000 |
| y |
-2.773 |
-17.163 |
0.000 |
| z |
0.000 |
0.000 |
-18.438 |
|
| Traceless |
| | x | y | z |
| x |
-0.793 |
-2.773 |
0.000 |
| y |
-2.773 |
1.353 |
0.000 |
| z |
0.000 |
0.000 |
-0.560 |
|
| Polar |
| 3z2-r2 | -1.121 |
| x2-y2 | -1.431 |
| xy | -2.773 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.416 |
-0.445 |
0.000 |
| y |
-0.445 |
3.906 |
0.000 |
| z |
0.000 |
0.000 |
1.142 |
<r2> (average value of r
2) Å
2
| <r2> |
30.778 |
| (<r2>)1/2 |
5.548 |