Vibrational Frequencies calculated at SVWN/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' |
1122 |
1113 |
113.45 |
14.44 |
0.38 |
0.55 |
2 |
A' |
661 |
655 |
37.70 |
20.48 |
0.24 |
0.39 |
3 |
A' |
353 |
351 |
7.72 |
8.48 |
0.63 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1067.8 cm
-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 1059.4 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 SVWN/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.297 |
|
|
|
2 |
S |
0.428 |
|
|
|
3 |
S |
-0.132 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.313 |
0.558 |
0.000 |
1.427 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.532 |
-0.927 |
0.000 |
y |
-0.927 |
-29.891 |
0.000 |
z |
0.000 |
0.000 |
-28.775 |
|
Traceless |
| x | y | z |
x |
-4.199 |
-0.927 |
0.000 |
y |
-0.927 |
1.263 |
0.000 |
z |
0.000 |
0.000 |
2.936 |
|
Polar |
3z2-r2 | 5.872 |
x2-y2 | -3.641 |
xy | -0.927 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.286 |
2.518 |
0.000 |
y |
2.518 |
6.599 |
0.000 |
z |
0.000 |
0.000 |
2.492 |
<r2> (average value of r
2) Å
2
<r2> |
78.015 |
(<r2>)1/2 |
8.833 |