Vibrational Frequencies calculated at HF/cc-pVQZ
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' |
1391 |
1264 |
295.95 |
29.66 |
0.38 |
0.55 |
2 |
A' |
792 |
720 |
88.78 |
50.07 |
0.19 |
0.32 |
3 |
A' |
443 |
402 |
14.11 |
4.46 |
0.52 |
0.69 |
Unscaled Zero Point Vibrational Energy (zpe) 1313.0 cm
-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 1192.8 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 HF/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.475 |
|
|
|
2 |
S |
0.648 |
|
|
|
3 |
S |
-0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.625 |
0.349 |
0.000 |
1.662 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.988 |
-0.986 |
0.000 |
y |
-0.986 |
-30.002 |
0.000 |
z |
0.000 |
0.000 |
-29.021 |
|
Traceless |
| x | y | z |
x |
-5.477 |
-0.986 |
0.000 |
y |
-0.986 |
2.002 |
0.000 |
z |
0.000 |
0.000 |
3.475 |
|
Polar |
3z2-r2 | 6.949 |
x2-y2 | -4.986 |
xy | -0.986 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.087 |
2.134 |
0.000 |
y |
2.134 |
7.446 |
0.000 |
z |
0.000 |
0.000 |
3.883 |
<r2> (average value of r
2) Å
2
<r2> |
73.298 |
(<r2>)1/2 |
8.561 |