Vibrational Frequencies calculated at B97D3/cc-pCVTZ
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 |
1120 |
1120 |
24.26 |
22.84 |
0.18 |
0.30 |
2 |
A1 |
501 |
501 |
24.68 |
3.54 |
0.68 |
0.81 |
3 |
B2 |
1319 |
1319 |
171.35 |
9.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1470.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1470.0 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 B97D3/cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.601 |
|
|
|
2 |
O |
-0.300 |
|
|
|
3 |
O |
-0.300 |
|
|
|
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 |
1.576 |
1.576 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.573 |
0.000 |
0.000 |
y |
0.000 |
-26.290 |
0.000 |
z |
0.000 |
0.000 |
-22.306 |
|
Traceless |
| x | y | z |
x |
3.725 |
0.000 |
0.000 |
y |
0.000 |
-4.850 |
0.000 |
z |
0.000 |
0.000 |
1.125 |
|
Polar |
3z2-r2 | 2.251 |
x2-y2 | 5.717 |
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 |
2.277 |
0.000 |
0.000 |
y |
0.000 |
4.575 |
0.000 |
z |
0.000 |
0.000 |
2.825 |
<r2> (average value of r
2) Å
2
<r2> |
43.783 |
(<r2>)1/2 |
6.617 |