Vibrational Frequencies calculated at HSEh1PBE/daug-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' |
1224 |
1224 |
104.51 |
8.14 |
0.52 |
0.68 |
2 |
A' |
1036 |
1036 |
11.02 |
32.60 |
0.12 |
0.21 |
3 |
A' |
321 |
321 |
33.57 |
3.49 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 1290.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1290.8 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 HSEh1PBE/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.588 |
|
|
|
2 |
N |
-0.761 |
|
|
|
3 |
O |
-0.827 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.091 |
1.417 |
0.000 |
1.420 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.841 |
-0.691 |
0.000 |
y |
-0.691 |
-22.801 |
0.000 |
z |
0.000 |
0.000 |
-22.041 |
|
Traceless |
| x | y | z |
x |
-5.421 |
-0.691 |
0.000 |
y |
-0.691 |
2.140 |
0.000 |
z |
0.000 |
0.000 |
3.280 |
|
Polar |
3z2-r2 | 6.561 |
x2-y2 | -5.040 |
xy | -0.691 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.205 |
-0.021 |
0.000 |
y |
-0.021 |
3.757 |
0.000 |
z |
0.000 |
0.000 |
3.263 |
<r2> (average value of r
2) Å
2
<r2> |
44.610 |
(<r2>)1/2 |
6.679 |