Vibrational Frequencies calculated at wB97X-D/6-311+G(3df,2p)
| 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' |
1282 |
1282 |
117.97 |
8.13 |
0.56 |
0.72 |
| 2 |
A' |
1074 |
1074 |
12.71 |
29.35 |
0.14 |
0.25 |
| 3 |
A' |
337 |
337 |
34.36 |
3.63 |
0.63 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 1346.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1346.6 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 wB97X-D/6-311+G(3df,2p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.596 |
|
|
|
| 2 |
N |
-0.268 |
|
|
|
| 3 |
O |
-0.328 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.016 |
1.369 |
0.000 |
1.369 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.780 |
-0.738 |
0.000 |
| y |
-0.738 |
-22.667 |
0.000 |
| z |
0.000 |
0.000 |
-21.938 |
|
| Traceless |
| | x | y | z |
| x |
-5.477 |
-0.738 |
0.000 |
| y |
-0.738 |
2.192 |
0.000 |
| z |
0.000 |
0.000 |
3.285 |
|
| Polar |
| 3z2-r2 | 6.570 |
| x2-y2 | -5.112 |
| xy | -0.738 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.988 |
-0.033 |
0.000 |
| y |
-0.033 |
3.579 |
0.000 |
| z |
0.000 |
0.000 |
3.107 |
<r2> (average value of r
2) Å
2
| <r2> |
43.936 |
| (<r2>)1/2 |
6.628 |