Vibrational Frequencies calculated at HF/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' |
3821 |
3449 |
69.73 |
125.26 |
0.31 |
0.48 |
| 2 |
A' |
1296 |
1170 |
77.27 |
7.25 |
0.69 |
0.81 |
| 3 |
A' |
926 |
836 |
78.84 |
11.26 |
0.33 |
0.50 |
Unscaled Zero Point Vibrational Energy (zpe) 3021.7 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 2727.4 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/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.248 |
|
|
|
| 2 |
O |
-0.666 |
|
|
|
| 3 |
H |
0.418 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.932 |
0.237 |
0.000 |
1.946 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-18.644 |
-3.052 |
0.000 |
| y |
-3.052 |
-17.168 |
0.000 |
| z |
0.000 |
0.000 |
-17.979 |
|
| Traceless |
| | x | y | z |
| x |
-1.070 |
-3.052 |
0.000 |
| y |
-3.052 |
1.144 |
0.000 |
| z |
0.000 |
0.000 |
-0.073 |
|
| Polar |
| 3z2-r2 | -0.147 |
| x2-y2 | -1.476 |
| xy | -3.052 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.596 |
-0.356 |
0.000 |
| y |
-0.356 |
3.037 |
0.000 |
| z |
0.000 |
0.000 |
1.352 |
<r2> (average value of r
2) Å
2
| <r2> |
28.198 |
| (<r2>)1/2 |
5.310 |