Vibrational Frequencies calculated at B1B95/aug-cc-pVDZ
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' |
1165 |
1116 |
163.66 |
23.40 |
0.41 |
0.59 |
2 |
A' |
700 |
670 |
46.21 |
33.65 |
0.13 |
0.24 |
3 |
A' |
371 |
355 |
8.24 |
5.06 |
0.48 |
0.65 |
Unscaled Zero Point Vibrational Energy (zpe) 1117.8 cm
-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 1070.7 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 B1B95/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.590 |
|
|
|
2 |
S |
0.652 |
|
|
|
3 |
S |
-0.062 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.567 |
0.273 |
0.000 |
1.591 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.711 |
-0.724 |
0.000 |
y |
-0.724 |
-29.718 |
0.000 |
z |
0.000 |
0.000 |
-29.247 |
|
Traceless |
| x | y | z |
x |
-5.228 |
-0.724 |
0.000 |
y |
-0.724 |
2.261 |
0.000 |
z |
0.000 |
0.000 |
2.967 |
|
Polar |
3z2-r2 | 5.934 |
x2-y2 | -4.993 |
xy | -0.724 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.293 |
2.224 |
0.000 |
y |
2.224 |
7.996 |
0.000 |
z |
0.000 |
0.000 |
4.438 |
<r2> (average value of r
2) Å
2
<r2> |
76.967 |
(<r2>)1/2 |
8.773 |