Vibrational Frequencies calculated at B97D3/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' |
1083 |
1074 |
48.27 |
7.49 |
0.53 |
0.69 |
2 |
A' |
928 |
920 |
16.09 |
18.69 |
0.27 |
0.42 |
3 |
A' |
281 |
279 |
22.80 |
5.58 |
0.63 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 1145.9 cm
-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 1136.1 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.592 |
|
|
|
2 |
N |
-0.239 |
|
|
|
3 |
O |
-0.353 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.025 |
1.225 |
0.000 |
1.225 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.318 |
-0.793 |
0.000 |
y |
-0.793 |
-22.097 |
0.000 |
z |
0.000 |
0.000 |
-21.492 |
|
Traceless |
| x | y | z |
x |
-5.523 |
-0.793 |
0.000 |
y |
-0.793 |
2.308 |
0.000 |
z |
0.000 |
0.000 |
3.216 |
|
Polar |
3z2-r2 | 6.431 |
x2-y2 | -5.220 |
xy | -0.793 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.650 |
0.070 |
0.000 |
y |
0.070 |
2.457 |
0.000 |
z |
0.000 |
0.000 |
1.926 |
<r2> (average value of r
2) Å
2
<r2> |
46.580 |
(<r2>)1/2 |
6.825 |