Vibrational Frequencies calculated at PBE1PBE/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' |
1241 |
1193 |
94.22 |
7.95 |
0.53 |
0.69 |
2 |
A' |
1042 |
1001 |
12.14 |
22.27 |
0.21 |
0.34 |
3 |
A' |
320 |
308 |
33.30 |
4.57 |
0.61 |
0.76 |
Unscaled Zero Point Vibrational Energy (zpe) 1301.6 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 1250.8 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 PBE1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.583 |
|
|
|
2 |
N |
-0.214 |
|
|
|
3 |
O |
-0.370 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.049 |
1.410 |
0.000 |
1.411 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.660 |
-0.665 |
0.000 |
y |
-0.665 |
-22.414 |
0.000 |
z |
0.000 |
0.000 |
-21.694 |
|
Traceless |
| x | y | z |
x |
-5.606 |
-0.665 |
0.000 |
y |
-0.665 |
2.263 |
0.000 |
z |
0.000 |
0.000 |
3.343 |
|
Polar |
3z2-r2 | 6.686 |
x2-y2 | -5.246 |
xy | -0.665 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.575 |
-0.064 |
0.000 |
y |
-0.064 |
3.005 |
0.000 |
z |
0.000 |
0.000 |
2.465 |
<r2> (average value of r
2) Å
2
<r2> |
44.433 |
(<r2>)1/2 |
6.666 |