Vibrational Frequencies calculated at HF/3-21G*
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' |
1515 |
1367 |
755.07 |
38.21 |
0.30 |
0.47 |
2 |
A' |
785 |
709 |
124.94 |
3.14 |
0.16 |
0.28 |
3 |
A' |
477 |
430 |
2.46 |
2.35 |
0.68 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 1388.2 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1253.0 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 HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.202 |
|
|
|
2 |
S |
0.116 |
|
|
|
3 |
O |
-0.318 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.414 |
-0.319 |
0.000 |
0.522 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.407 |
-0.761 |
0.000 |
y |
-0.761 |
-23.729 |
0.000 |
z |
0.000 |
0.000 |
-23.177 |
|
Traceless |
| x | y | z |
x |
-1.954 |
-0.761 |
0.000 |
y |
-0.761 |
0.563 |
0.000 |
z |
0.000 |
0.000 |
1.391 |
|
Polar |
3z2-r2 | 2.782 |
x2-y2 | -1.678 |
xy | -0.761 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.068 |
2.171 |
0.000 |
y |
2.171 |
5.610 |
0.000 |
z |
0.000 |
0.000 |
1.596 |
<r2> (average value of r
2) Å
2
<r2> |
55.308 |
(<r2>)1/2 |
7.437 |