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 |
A1 |
1085 |
1085 |
23.81 |
26.16 |
0.18 |
0.30 |
2 |
A1 |
488 |
488 |
23.75 |
4.18 |
0.71 |
0.83 |
3 |
B2 |
1274 |
1274 |
179.16 |
10.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1423.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1423.2 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 |
S |
0.610 |
|
|
|
2 |
O |
-0.305 |
|
|
|
3 |
O |
-0.305 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.686 |
1.686 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.873 |
0.000 |
0.000 |
y |
0.000 |
-26.992 |
0.000 |
z |
0.000 |
0.000 |
-22.679 |
|
Traceless |
| x | y | z |
x |
3.963 |
0.000 |
0.000 |
y |
0.000 |
-5.216 |
0.000 |
z |
0.000 |
0.000 |
1.254 |
|
Polar |
3z2-r2 | 2.507 |
x2-y2 | 6.119 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.240 |
0.000 |
0.000 |
y |
0.000 |
4.828 |
0.000 |
z |
0.000 |
0.000 |
2.921 |
<r2> (average value of r
2) Å
2
<r2> |
44.506 |
(<r2>)1/2 |
6.671 |