Vibrational Frequencies calculated at M06-2X/6-31+G**
| 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' |
1233 |
1174 |
207.27 |
29.61 |
0.47 |
0.64 |
| 2 |
A' |
722 |
687 |
55.22 |
37.68 |
0.20 |
0.33 |
| 3 |
A' |
389 |
371 |
14.79 |
6.15 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 1171.8 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 1115.8 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 M06-2X/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.415 |
|
|
|
| 2 |
S |
0.498 |
|
|
|
| 3 |
S |
-0.083 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.739 |
0.511 |
0.000 |
1.812 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-35.427 |
-1.244 |
0.000 |
| y |
-1.244 |
-30.735 |
0.000 |
| z |
0.000 |
0.000 |
-29.256 |
|
| Traceless |
| | x | y | z |
| x |
-5.432 |
-1.244 |
0.000 |
| y |
-1.244 |
1.606 |
0.000 |
| z |
0.000 |
0.000 |
3.825 |
|
| Polar |
| 3z2-r2 | 7.650 |
| x2-y2 | -4.692 |
| xy | -1.244 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.429 |
2.649 |
0.000 |
| y |
2.649 |
7.575 |
0.000 |
| z |
0.000 |
0.000 |
3.310 |
<r2> (average value of r
2) Å
2
| <r2> |
76.130 |
| (<r2>)1/2 |
8.725 |