Vibrational Frequencies calculated at mPW1PW91/aug-cc-pVTZ
| 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' |
1215 |
1164 |
171.36 |
23.67 |
0.43 |
0.60 |
| 2 |
A' |
710 |
680 |
51.34 |
35.92 |
0.12 |
0.21 |
| 3 |
A' |
387 |
371 |
8.04 |
4.87 |
0.46 |
0.63 |
Unscaled Zero Point Vibrational Energy (zpe) 1155.8 cm
-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 1107.3 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/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.607 |
|
|
|
| 2 |
S |
0.715 |
|
|
|
| 3 |
S |
-0.109 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.489 |
0.222 |
0.000 |
1.506 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-34.318 |
-0.771 |
0.000 |
| y |
-0.771 |
-29.738 |
0.000 |
| z |
0.000 |
0.000 |
-29.057 |
|
| Traceless |
| | x | y | z |
| x |
-4.920 |
-0.771 |
0.000 |
| y |
-0.771 |
1.949 |
0.000 |
| z |
0.000 |
0.000 |
2.971 |
|
| Polar |
| 3z2-r2 | 5.942 |
| x2-y2 | -4.579 |
| xy | -0.771 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
7.175 |
2.077 |
0.000 |
| y |
2.077 |
8.042 |
0.000 |
| z |
0.000 |
0.000 |
4.602 |
<r2> (average value of r
2) Å
2
| <r2> |
75.643 |
| (<r2>)1/2 |
8.697 |