Vibrational Frequencies calculated at PBEPBE/STO-3G
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' |
945 |
864 |
4.47 |
5.90 |
0.32 |
0.48 |
2 |
A' |
709 |
648 |
5.41 |
4.79 |
0.31 |
0.47 |
3 |
A' |
264 |
241 |
7.31 |
3.72 |
0.72 |
0.83 |
Unscaled Zero Point Vibrational Energy (zpe) 959.0 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 876.1 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.377 |
|
|
|
2 |
N |
-0.169 |
|
|
|
3 |
O |
-0.208 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.134 |
1.218 |
0.000 |
1.225 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.201 |
0.452 |
0.000 |
y |
0.452 |
-20.517 |
0.000 |
z |
0.000 |
0.000 |
-19.311 |
|
Traceless |
| x | y | z |
x |
-3.287 |
0.452 |
0.000 |
y |
0.452 |
0.739 |
0.000 |
z |
0.000 |
0.000 |
2.548 |
|
Polar |
3z2-r2 | 5.096 |
x2-y2 | -2.684 |
xy | 0.452 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.512 |
-0.046 |
0.000 |
y |
-0.046 |
1.580 |
0.000 |
z |
0.000 |
0.000 |
0.667 |
<r2> (average value of r
2) Å
2
<r2> |
49.032 |
(<r2>)1/2 |
7.002 |