Vibrational Frequencies calculated at B3LYP/6-311G**
| 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' |
1158 |
1119 |
86.93 |
7.08 |
0.57 |
0.73 |
| 2 |
A' |
986 |
953 |
11.76 |
21.27 |
0.26 |
0.41 |
| 3 |
A' |
315 |
305 |
39.80 |
5.11 |
0.66 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 1229.5 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 1188.7 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 B3LYP/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.739 |
|
|
|
| 2 |
N |
-0.289 |
|
|
|
| 3 |
O |
-0.450 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.134 |
1.560 |
0.000 |
1.566 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.723 |
-0.775 |
0.000 |
| y |
-0.775 |
-22.590 |
0.000 |
| z |
0.000 |
0.000 |
-21.820 |
|
| Traceless |
| | x | y | z |
| x |
-6.519 |
-0.775 |
0.000 |
| y |
-0.775 |
2.682 |
0.000 |
| z |
0.000 |
0.000 |
3.837 |
|
| Polar |
| 3z2-r2 | 7.674 |
| x2-y2 | -6.133 |
| xy | -0.775 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.534 |
-0.025 |
0.000 |
| y |
-0.025 |
2.593 |
0.000 |
| z |
0.000 |
0.000 |
2.037 |
<r2> (average value of r
2) Å
2
| <r2> |
45.361 |
| (<r2>)1/2 |
6.735 |