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' |
1336 |
1207 |
319.56 |
37.52 |
0.36 |
0.53 |
2 |
A' |
775 |
700 |
86.59 |
59.88 |
0.25 |
0.39 |
3 |
A' |
426 |
385 |
19.62 |
5.68 |
0.66 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 1268.3 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 1145.8 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.449 |
|
|
|
2 |
S |
0.656 |
|
|
|
3 |
S |
-0.207 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.777 |
0.735 |
0.000 |
1.923 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.042 |
-1.334 |
0.000 |
y |
-1.334 |
-29.076 |
0.000 |
z |
0.000 |
0.000 |
-27.559 |
|
Traceless |
| x | y | z |
x |
-5.725 |
-1.334 |
0.000 |
y |
-1.334 |
1.725 |
0.000 |
z |
0.000 |
0.000 |
3.999 |
|
Polar |
3z2-r2 | 7.999 |
x2-y2 | -4.967 |
xy | -1.334 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.751 |
2.767 |
0.000 |
y |
2.767 |
7.289 |
0.000 |
z |
0.000 |
0.000 |
2.949 |
<r2> (average value of r
2) Å
2
<r2> |
47.738 |
(<r2>)1/2 |
6.909 |