Vibrational Frequencies calculated at BLYP/Def2TZVPP
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' |
1530 |
1530 |
390.56 |
15.40 |
0.39 |
0.56 |
2 |
A' |
759 |
759 |
23.81 |
17.00 |
0.18 |
0.31 |
3 |
A' |
495 |
495 |
1.02 |
3.20 |
0.69 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 1392.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1392.2 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.096 |
|
|
|
2 |
S |
0.046 |
|
|
|
3 |
O |
-0.142 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.381 |
-0.752 |
0.000 |
0.843 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.693 |
-0.185 |
0.000 |
y |
-0.185 |
-23.199 |
0.000 |
z |
0.000 |
0.000 |
-22.802 |
|
Traceless |
| x | y | z |
x |
-1.693 |
-0.185 |
0.000 |
y |
-0.185 |
0.548 |
0.000 |
z |
0.000 |
0.000 |
1.144 |
|
Polar |
3z2-r2 | 2.289 |
x2-y2 | -1.494 |
xy | -0.185 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.259 |
2.236 |
0.000 |
y |
2.236 |
6.528 |
0.000 |
z |
0.000 |
0.000 |
2.578 |
<r2> (average value of r
2) Å
2
<r2> |
55.481 |
(<r2>)1/2 |
7.449 |