Vibrational Frequencies calculated at B97D3/6-31G*
| 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' |
1125 |
1103 |
54.11 |
7.37 |
0.52 |
0.69 |
| 2 |
A' |
943 |
924 |
14.74 |
19.78 |
0.27 |
0.43 |
| 3 |
A' |
295 |
289 |
24.01 |
4.62 |
0.61 |
0.76 |
Unscaled Zero Point Vibrational Energy (zpe) 1181.1 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 1158.0 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 B97D3/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.703 |
|
|
|
| 2 |
N |
-0.290 |
|
|
|
| 3 |
O |
-0.414 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.072 |
1.124 |
0.000 |
1.127 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.527 |
-0.804 |
0.000 |
| y |
-0.804 |
-22.261 |
0.000 |
| z |
0.000 |
0.000 |
-21.591 |
|
| Traceless |
| | x | y | z |
| x |
-5.600 |
-0.804 |
0.000 |
| y |
-0.804 |
2.298 |
0.000 |
| z |
0.000 |
0.000 |
3.302 |
|
| Polar |
| 3z2-r2 | 6.605 |
| x2-y2 | -5.265 |
| xy | -0.804 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.699 |
0.037 |
0.000 |
| y |
0.037 |
2.589 |
0.000 |
| z |
0.000 |
0.000 |
2.131 |
<r2> (average value of r
2) Å
2
| <r2> |
46.135 |
| (<r2>)1/2 |
6.792 |