Vibrational Frequencies calculated at B97D3/cc-pVQZ
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' |
1126 |
1126 |
137.52 |
19.24 |
0.40 |
0.57 |
2 |
A' |
655 |
655 |
45.28 |
27.07 |
0.17 |
0.29 |
3 |
A' |
369 |
369 |
5.99 |
6.91 |
0.51 |
0.67 |
Unscaled Zero Point Vibrational Energy (zpe) 1074.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1074.9 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-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.377 |
|
|
|
2 |
S |
0.501 |
|
|
|
3 |
S |
-0.125 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.361 |
0.253 |
0.000 |
1.385 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.809 |
-0.822 |
0.000 |
y |
-0.822 |
-29.748 |
0.000 |
z |
0.000 |
0.000 |
-28.855 |
|
Traceless |
| x | y | z |
x |
-4.508 |
-0.822 |
0.000 |
y |
-0.822 |
1.584 |
0.000 |
z |
0.000 |
0.000 |
2.924 |
|
Polar |
3z2-r2 | 5.847 |
x2-y2 | -4.061 |
xy | -0.822 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.667 |
2.257 |
0.000 |
y |
2.257 |
7.840 |
0.000 |
z |
0.000 |
0.000 |
4.011 |
<r2> (average value of r
2) Å
2
<r2> |
76.716 |
(<r2>)1/2 |
8.759 |