Vibrational Frequencies calculated at B97D3/6-311G**
| 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' |
3665 |
3613 |
84.57 |
74.08 |
0.28 |
0.43 |
| 2 |
A' |
1138 |
1122 |
36.32 |
8.12 |
0.67 |
0.80 |
| 3 |
A' |
770 |
759 |
37.90 |
16.80 |
0.32 |
0.48 |
Unscaled Zero Point Vibrational Energy (zpe) 2786.7 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 2746.8 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 B97D3/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.110 |
|
|
|
| 2 |
O |
-0.410 |
|
|
|
| 3 |
H |
0.300 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.759 |
0.670 |
0.000 |
1.882 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.082 |
-2.632 |
0.000 |
| y |
-2.632 |
-17.089 |
0.000 |
| z |
0.000 |
0.000 |
-18.607 |
|
| Traceless |
| | x | y | z |
| x |
-1.234 |
-2.632 |
0.000 |
| y |
-2.632 |
1.756 |
0.000 |
| z |
0.000 |
0.000 |
-0.522 |
|
| Polar |
| 3z2-r2 | -1.043 |
| x2-y2 | -1.993 |
| xy | -2.632 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.924 |
-0.298 |
0.000 |
| y |
-0.298 |
3.935 |
0.000 |
| z |
0.000 |
0.000 |
1.622 |
<r2> (average value of r
2) Å
2
| <r2> |
29.118 |
| (<r2>)1/2 |
5.396 |