Vibrational Frequencies calculated at mPW1PW91/3-21G
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' |
1010 |
964 |
54.42 |
12.00 |
0.34 |
0.51 |
2 |
A' |
504 |
481 |
16.84 |
23.01 |
0.29 |
0.45 |
3 |
A' |
289 |
276 |
7.93 |
11.66 |
0.67 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 901.2 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 860.3 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 mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.441 |
|
|
|
2 |
S |
0.596 |
|
|
|
3 |
S |
-0.156 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.006 |
1.410 |
0.000 |
1.732 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.496 |
-1.495 |
0.000 |
y |
-1.495 |
-32.239 |
0.000 |
z |
0.000 |
0.000 |
-29.819 |
|
Traceless |
| x | y | z |
x |
-4.467 |
-1.495 |
0.000 |
y |
-1.495 |
0.419 |
0.000 |
z |
0.000 |
0.000 |
4.048 |
|
Polar |
3z2-r2 | 8.096 |
x2-y2 | -3.257 |
xy | -1.495 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.400 |
3.347 |
0.000 |
y |
3.347 |
7.208 |
0.000 |
z |
0.000 |
0.000 |
1.843 |
<r2> (average value of r
2) Å
2
<r2> |
87.787 |
(<r2>)1/2 |
9.369 |