Vibrational Frequencies calculated at TPSSh/aug-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' |
1178 |
1137 |
87.73 |
8.30 |
0.53 |
0.69 |
2 |
A' |
994 |
959 |
13.24 |
29.92 |
0.12 |
0.22 |
3 |
A' |
285 |
275 |
29.15 |
4.30 |
0.62 |
0.76 |
Unscaled Zero Point Vibrational Energy (zpe) 1228.7 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 1185.9 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 TPSSh/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.008 |
|
|
|
2 |
N |
-0.446 |
|
|
|
3 |
O |
-0.562 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.054 |
1.295 |
0.000 |
1.296 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.401 |
0.025 |
0.000 |
y |
0.025 |
3.751 |
0.000 |
z |
0.000 |
0.000 |
3.243 |
<r2> (average value of r
2) Å
2
<r2> |
45.171 |
(<r2>)1/2 |
6.721 |