Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
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' |
1179 |
1141 |
100.25 |
8.56 |
0.54 |
0.70 |
2 |
A' |
1007 |
975 |
11.04 |
32.62 |
0.12 |
0.22 |
3 |
A' |
313 |
303 |
33.30 |
3.88 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 1249.7 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 1209.1 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 B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.052 |
|
|
|
2 |
N |
-0.452 |
|
|
|
3 |
O |
-0.600 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.105 |
1.470 |
0.000 |
1.474 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.168 |
-0.729 |
0.000 |
y |
-0.729 |
-22.944 |
0.000 |
z |
0.000 |
0.000 |
-22.163 |
|
Traceless |
| x | y | z |
x |
-5.614 |
-0.729 |
0.000 |
y |
-0.729 |
2.222 |
0.000 |
z |
0.000 |
0.000 |
3.392 |
|
Polar |
3z2-r2 | 6.785 |
x2-y2 | -5.224 |
xy | -0.729 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.334 |
0.006 |
0.000 |
y |
0.006 |
3.788 |
0.000 |
z |
0.000 |
0.000 |
3.261 |
<r2> (average value of r
2) Å
2
<r2> |
45.042 |
(<r2>)1/2 |
6.711 |