Vibrational Frequencies calculated at BLYP/3-21G*
| 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' |
1066 |
1059 |
17.98 |
5.17 |
0.66 |
0.80 |
| 2 |
A' |
903 |
897 |
13.38 |
18.45 |
0.30 |
0.46 |
| 3 |
A' |
327 |
325 |
18.82 |
3.76 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1147.6 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 1140.1 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 BLYP/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.647 |
|
|
|
| 2 |
N |
-0.286 |
|
|
|
| 3 |
O |
-0.361 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.231 |
0.942 |
0.000 |
0.969 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.621 |
-0.910 |
0.000 |
| y |
-0.910 |
-22.183 |
0.000 |
| z |
0.000 |
0.000 |
-21.501 |
|
| Traceless |
| | x | y | z |
| x |
-5.779 |
-0.910 |
0.000 |
| y |
-0.910 |
2.378 |
0.000 |
| z |
0.000 |
0.000 |
3.401 |
|
| Polar |
| 3z2-r2 | 6.803 |
| x2-y2 | -5.438 |
| xy | -0.910 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.149 |
0.121 |
0.000 |
| y |
0.121 |
2.183 |
0.000 |
| z |
0.000 |
0.000 |
1.780 |
<r2> (average value of r
2) Å
2
| <r2> |
47.066 |
| (<r2>)1/2 |
6.860 |