Vibrational Frequencies calculated at M06-2X/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 |
3813 |
3641 |
165.90 |
|
|
|
2 |
A |
1344 |
1284 |
156.45 |
|
|
|
3 |
A |
1143 |
1092 |
97.03 |
|
|
|
4 |
A |
1128 |
1077 |
65.69 |
|
|
|
5 |
A |
823 |
786 |
164.80 |
|
|
|
6 |
A |
540 |
516 |
39.37 |
|
|
|
7 |
A |
437 |
417 |
19.14 |
|
|
|
8 |
A |
436 |
416 |
34.70 |
|
|
|
9 |
A |
310 |
296 |
89.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4986.4 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4762.5 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.838 |
|
|
|
2 |
O |
-0.330 |
|
|
|
3 |
O |
-0.403 |
|
|
|
4 |
O |
-0.373 |
|
|
|
5 |
H |
0.268 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.633 |
-0.306 |
1.021 |
2.841 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.103 |
-1.531 |
-0.834 |
y |
-1.531 |
-33.492 |
0.249 |
z |
-0.834 |
0.249 |
-27.496 |
|
Traceless |
| x | y | z |
x |
4.391 |
-1.531 |
-0.834 |
y |
-1.531 |
-6.693 |
0.249 |
z |
-0.834 |
0.249 |
2.302 |
|
Polar |
3z2-r2 | 4.603 |
x2-y2 | 7.390 |
xy | -1.531 |
xz | -0.834 |
yz | 0.249 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.923 |
0.337 |
0.055 |
y |
0.337 |
4.631 |
-0.043 |
z |
0.055 |
-0.043 |
2.917 |
<r2> (average value of r
2) Å
2
<r2> |
73.496 |
(<r2>)1/2 |
8.573 |