Vibrational Frequencies calculated at BLYP/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' |
1112 |
1109 |
48.37 |
7.01 |
0.62 |
0.77 |
2 |
A' |
948 |
945 |
22.63 |
24.92 |
0.24 |
0.38 |
3 |
A' |
306 |
305 |
21.48 |
5.00 |
0.58 |
0.74 |
Unscaled Zero Point Vibrational Energy (zpe) 1182.8 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 1179.3 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.589 |
|
|
|
2 |
N |
-0.239 |
|
|
|
3 |
O |
-0.350 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.119 |
1.172 |
0.000 |
1.178 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.988 |
-0.890 |
0.000 |
y |
-0.890 |
-22.536 |
0.000 |
z |
0.000 |
0.000 |
-21.915 |
|
Traceless |
| x | y | z |
x |
-5.762 |
-0.890 |
0.000 |
y |
-0.890 |
2.416 |
0.000 |
z |
0.000 |
0.000 |
3.347 |
|
Polar |
3z2-r2 | 6.693 |
x2-y2 | -5.452 |
xy | -0.890 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.140 |
0.086 |
0.000 |
y |
0.086 |
3.020 |
0.000 |
z |
0.000 |
0.000 |
2.510 |
<r2> (average value of r
2) Å
2
<r2> |
46.253 |
(<r2>)1/2 |
6.801 |