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' |
3831 |
3659 |
122.04 |
81.41 |
0.26 |
0.41 |
| 2 |
A' |
1189 |
1135 |
53.86 |
5.62 |
0.52 |
0.68 |
| 3 |
A' |
900 |
860 |
78.90 |
12.96 |
0.26 |
0.42 |
Unscaled Zero Point Vibrational Energy (zpe) 2959.8 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2826.9 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 |
0.053 |
|
|
|
| 2 |
O |
-0.321 |
|
|
|
| 3 |
H |
0.268 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.559 |
0.607 |
0.000 |
1.673 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-18.731 |
-2.619 |
0.000 |
| y |
-2.619 |
-17.024 |
0.000 |
| z |
0.000 |
0.000 |
-18.480 |
|
| Traceless |
| | x | y | z |
| x |
-0.979 |
-2.619 |
0.000 |
| y |
-2.619 |
1.581 |
0.000 |
| z |
0.000 |
0.000 |
-0.602 |
|
| Polar |
| 3z2-r2 | -1.205 |
| x2-y2 | -1.707 |
| xy | -2.619 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.556 |
-0.227 |
0.000 |
| y |
-0.227 |
3.992 |
0.000 |
| z |
0.000 |
0.000 |
2.249 |
<r2> (average value of r
2) Å
2
| <r2> |
28.132 |
| (<r2>)1/2 |
5.304 |