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' |
1164 |
1164 |
61.96 |
7.27 |
0.59 |
0.74 |
2 |
A' |
975 |
975 |
22.65 |
26.17 |
0.19 |
0.33 |
3 |
A' |
296 |
296 |
21.22 |
4.60 |
0.55 |
0.71 |
Unscaled Zero Point Vibrational Energy (zpe) 1216.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1216.9 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 |
S |
0.662 |
|
|
|
2 |
N |
-0.275 |
|
|
|
3 |
O |
-0.387 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.132 |
1.107 |
0.000 |
1.115 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.625 |
-0.883 |
0.000 |
y |
-0.883 |
-22.441 |
0.000 |
z |
0.000 |
0.000 |
-21.772 |
|
Traceless |
| x | y | z |
x |
-5.519 |
-0.883 |
0.000 |
y |
-0.883 |
2.258 |
0.000 |
z |
0.000 |
0.000 |
3.261 |
|
Polar |
3z2-r2 | 6.522 |
x2-y2 | -5.184 |
xy | -0.883 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.282 |
0.044 |
0.000 |
y |
0.044 |
3.377 |
0.000 |
z |
0.000 |
0.000 |
2.882 |
<r2> (average value of r
2) Å
2
<r2> |
45.287 |
(<r2>)1/2 |
6.730 |