Vibrational Frequencies calculated at M06-2X/6-31G
| 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' |
983 |
983 |
72.12 |
19.97 |
0.33 |
0.50 |
| 2 |
A' |
578 |
578 |
19.53 |
30.76 |
0.27 |
0.43 |
| 3 |
A' |
305 |
305 |
12.26 |
12.01 |
0.69 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 932.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 932.8 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/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.518 |
|
|
|
| 2 |
S |
0.604 |
|
|
|
| 3 |
S |
-0.086 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.886 |
0.998 |
0.000 |
2.133 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-36.869 |
-1.689 |
0.000 |
| y |
-1.689 |
-31.880 |
0.000 |
| z |
0.000 |
0.000 |
-29.759 |
|
| Traceless |
| | x | y | z |
| x |
-6.049 |
-1.689 |
0.000 |
| y |
-1.689 |
1.434 |
0.000 |
| z |
0.000 |
0.000 |
4.615 |
|
| Polar |
| 3z2-r2 | 9.230 |
| x2-y2 | -4.989 |
| xy | -1.689 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.396 |
3.513 |
0.000 |
| y |
3.513 |
7.318 |
0.000 |
| z |
0.000 |
0.000 |
2.113 |
<r2> (average value of r
2) Å
2
| <r2> |
85.290 |
| (<r2>)1/2 |
9.235 |